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Three polymorphs of hypoxanthine obtained by evaporation from three distinct solvents† 从三种不同溶剂中蒸发得到的次黄嘌呤的三种多形物
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-04-01 DOI: 10.1039/D5CE00155B
Haoxin Hu, Shizhao Ren, Feiting Gan, Rongrong Xue and Fenghua Chen
{"title":"Three polymorphs of hypoxanthine obtained by evaporation from three distinct solvents†","authors":"Haoxin Hu, Shizhao Ren, Feiting Gan, Rongrong Xue and Fenghua Chen","doi":"10.1039/D5CE00155B","DOIUrl":"https://doi.org/10.1039/D5CE00155B","url":null,"abstract":"<p >Hypoxanthine is an important component in guanine biominerals, and its polymorphs and morphology controls are rarely reported. In this work, three polymorphs of hypoxanthine were obtained by a solvent evaporation method: form I (triclinic) from an aqueous solution, form II (monoclinic) from an ethanol solution, and form III (a newly proposed polymorph but not observed first) from an ammonia solution. Solubility measurements in water and ethanol indicated that the stability order of the three polymorphs of hypoxanthine was form I &gt; form III &gt; form II. The Raman, IR and <small><sup>13</sup></small>C ss-NMR spectra indicated that the crystal structures of forms I and III were similar but different from that of form II. The formation of form II was related to the hypoxanthine assemblies in ethanol, as demonstrated by UV spectroscopy. The PXRD patterns and SEM images showed that the three polymorphs had different growth behaviors, as revealed by comparing the hydrogen-bonding planes and π–π stacking modes. Form I had a flat hydrogen-bonding plane with non-vertical π–π stacking, benefitting <em>v</em><small><sub>∥hydrogen-bonding</sub></small>, while form II had a wavy hydrogen-bonding plane with vertical π–π stacking, benefitting from <em>v</em><small><sub>∥π–π stacking</sub></small>. The polymorph and morphology controls of hypoxanthine can extend the understanding of the principles of organic biomineralization based on guanine biominerals.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2920-2930"},"PeriodicalIF":2.6,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystal structure and magnetoresistance of vacancy-ordered perovskite SrV0.3Fe0.7O2.8 at low temperature† 空位有序钙钛矿SrV0.3Fe0.7O2.8在低温下的晶体结构和磁阻
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-04-01 DOI: 10.1039/D5CE00028A
Teppei Nagase, Takumi Nishikubo, Yuki Sakai, Kei Shigematsu, Ko Mibu, Masato Hagihala, Masaki Azuma and Takafumi Yamamoto
{"title":"Crystal structure and magnetoresistance of vacancy-ordered perovskite SrV0.3Fe0.7O2.8 at low temperature†","authors":"Teppei Nagase, Takumi Nishikubo, Yuki Sakai, Kei Shigematsu, Ko Mibu, Masato Hagihala, Masaki Azuma and Takafumi Yamamoto","doi":"10.1039/D5CE00028A","DOIUrl":"https://doi.org/10.1039/D5CE00028A","url":null,"abstract":"<p >Vacancy-ordering in perovskite oxides brings a rich variety of structures and accompanying physical properties. Previously, we reported room-temperature magnetoresistance in SrV<small><sub>0.3</sub></small>Fe<small><sub>0.7</sub></small>O<small><sub>2.8</sub></small> with ordered oxygen vacancies in the primitive perovskite (111)<small><sub>p</sub></small> plane. In this report, we characterize the structure and physical properties of SrV<small><sub>0.3</sub></small>Fe<small><sub>0.7</sub></small>O<small><sub>2.8</sub></small> at low temperatures. This compound undergoes a structural phase transition from the rhombohedral phase to the monoclinic phase by cooling down to <em>T</em><small><sub>s</sub></small> = 200 K. The transition induces octahedral tilting, affecting its magnetization behaviour: The compound shows weak ferromagnetism with almost zero coercivity above <em>T</em><small><sub>s</sub></small>, while the coercivity prominently increases below <em>T</em><small><sub>s</sub></small>, keeping its weak ferromagnetism. We also observed an enhancement of magnetoresistance by decreasing temperature, reaching −18% at 130 K and 9 T.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2683-2688"},"PeriodicalIF":2.6,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00028a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
New salt-solvates of Mirabegron: a combined experimental and computational study† 米拉贝琼的新盐溶物:实验与计算的综合研究†。
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-04-01 DOI: 10.1039/D4CE01228C
Rafel Prohens, Rafael Barbas, Miquel Barceló-Oliver and Antonio Frontera
{"title":"New salt-solvates of Mirabegron: a combined experimental and computational study†","authors":"Rafel Prohens, Rafael Barbas, Miquel Barceló-Oliver and Antonio Frontera","doi":"10.1039/D4CE01228C","DOIUrl":"https://doi.org/10.1039/D4CE01228C","url":null,"abstract":"<p >A comprehensive combined virtual and experimental multicomponent solid-form screening has been carried out for Mirabegron, a therapeutic agent widely prescribed for interstitial cystitis and bladder pain syndrome. This systematic approach resulted in the identification and structural elucidation of three novel salt/solvate forms using single-crystal X-ray diffraction (SCXRD). These include two distinct mirabegron–orotate salts (<strong>1a</strong> and <strong>1b</strong>) and a mirabegron–isobutyrate (acetonitrile solvate) salt (<strong>2</strong>). A detailed Density Functional Theory (DFT) computational analysis unveiled a diverse array of intermolecular interactions in these newly characterized forms, some of which were not observed in the elusive crystal structure of Mirabegron previously reported in the literature. These interactions, essential for understanding the stability and properties of the solid forms, have been meticulously evaluated both structurally and energetically. Advanced computational tools, including Quantum Theory of Atoms in Molecules (QTAIM), non-covalent interaction (NCIPlot) analysis, and Molecular Electrostatic Potential (MEP) surface mapping, were employed to provide in-depth insights into the nature and strength of these interactions, further enriching the understanding of Mirabegron's solid-state chemistry.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2720-2728"},"PeriodicalIF":2.6,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce01228c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861013","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand† 含四异位羧酸配体的金属钙有机骨架的结构变化
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-31 DOI: 10.1039/D5CE00145E
Baiwen Zhao, Guy J. Clarkson, Jie Liu, Thi Huong Le, Jérôme Marrot, Franck Millange, Michel Frigoli and Richard I. Walton
{"title":"Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand†","authors":"Baiwen Zhao, Guy J. Clarkson, Jie Liu, Thi Huong Le, Jérôme Marrot, Franck Millange, Michel Frigoli and Richard I. Walton","doi":"10.1039/D5CE00145E","DOIUrl":"https://doi.org/10.1039/D5CE00145E","url":null,"abstract":"<p >The solvothermal synthesis of three new calcium-based metal–organic frameworks (MOFs) employing the tetratopic carboxylate ligand, 4,4′,4′′,4′′′-(naphthalene-2,3,6,7-tetrayl)tetrabenzoate (NTTB) is reported. <strong>1</strong>: Ca(H<small><sub>2</sub></small>NTTB)(DMA)<small><sub>2</sub></small>, <strong>2</strong>: Ca<small><sub>5</sub></small>(H<small><sub>2</sub></small>NTTB)(NTTB)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>8</sub></small> and <strong>3</strong>: Ca<small><sub>5</sub></small>(H<small><sub>2</sub></small>NTTB)(NTTB)<small><sub>2</sub></small>(H<small><sub>2</sub></small>O)<small><sub>5</sub></small> (DMA = <em>N</em>,<em>N</em>-dimethylacetamide). These have distinct structures and compositions depending on the solvent used in synthesis. The crystal structures of the materials were elucidated through single-crystal X-ray diffraction (SC-XRD) analysis, along with a solvate of the acid form of the ligand. Sample purity was confirmed <em>via</em> powder XRD (PXRD), and thermal stability was assessed using thermogravimetric analysis (TGA). The resulting crystal architectures were analysed in detail with respect to the ligand binding modes, the connectivity of the calcium centres, the ligand conformation and hydrogen bonding. Notably, a solvent-dependent structural connectivity was observed: while the structures all contain six-coordinate Ca, substituting DMA with ethanol in synthesis induced a change in the MOF building units from discrete calcium nodes in <strong>1</strong> to infinite chains in <strong>2</strong> and interrupted chains in <strong>3</strong>.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2830-2840"},"PeriodicalIF":2.6,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00145e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908487","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Two zinc(ii)-based coordination polymers as luminescent sensors for detecting salicylaldehyde with high sensitivity and selectivity† 两种锌基配位聚合物作为水杨醛荧光传感器,具有高灵敏度和选择性
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-28 DOI: 10.1039/D4CE01236D
Ruo-Tong Gang, Wen-Jing Zhang, Hai-Jun Yu, Zhen-Hui Li, Yi-Long Li, Xue-Ru Wu, Ming-Guang Chen, Shu-Man Gao and Feng Shao
{"title":"Two zinc(ii)-based coordination polymers as luminescent sensors for detecting salicylaldehyde with high sensitivity and selectivity†","authors":"Ruo-Tong Gang, Wen-Jing Zhang, Hai-Jun Yu, Zhen-Hui Li, Yi-Long Li, Xue-Ru Wu, Ming-Guang Chen, Shu-Man Gao and Feng Shao","doi":"10.1039/D4CE01236D","DOIUrl":"https://doi.org/10.1039/D4CE01236D","url":null,"abstract":"<p >Two zinc(<small>II</small>)-based coordination polymers, namely, {[Zn<small><sub>2</sub></small>L<small><sub>2</sub></small>(bmib)]·DMA}<small><sub><em>n</em></sub></small> (<strong>1</strong>) and {[ZnL(bipd)]}<small><sub><em>n</em></sub></small> (<strong>2</strong>). (H<small><sub>2</sub></small>L = 5-{(anthracen-9-ylmethyl)amino}isophthalic acid, bmib = 1,4-bis(2-methyl-imidazol-1-yl)butane, bipd = 3,5-bi-1<em>H</em>-imidazol-1-ylpyridine, DMA = <em>N</em>,<em>N</em>-dimethylacetamide), were synthesized by a hydrothermal method. Single-crystal X-ray diffraction analysis showed that in <strong>1</strong> and <strong>2</strong>, the carboxylic acid ligand possesses abundant coordination models: <strong>1</strong> shows a tangled one-dimensional (1D) chain structure and through weak interactions forms a 2D structure, while <strong>2</strong> possesses a two-dimensional (2D) structure. Fluorescence experiments showed that <strong>1</strong> and <strong>2</strong> can be used as good fluorescent sensors for selectively detecting SA with a detection limit of 0.87 and 27.03 μM, respectively. Notably, SA can be further identified <em>via</em> the naked eye, which has significant potential for practical applications. In addition, mechanism studies showed that detection of SA by <strong>1</strong> and <strong>2</strong> is attributed to a competition absorption mechanism.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2944-2951"},"PeriodicalIF":2.6,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908499","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Crystallization-induced highly efficient phosphorescence in metal-free organic phosphors† 无金属有机荧光粉结晶诱导的高效磷光†
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-27 DOI: 10.1039/D4CE01323A
Hui Xiao, HuiLi Ma, Jingyi Wang, Zhongfu An and Zhiyong Guo
{"title":"Crystallization-induced highly efficient phosphorescence in metal-free organic phosphors†","authors":"Hui Xiao, HuiLi Ma, Jingyi Wang, Zhongfu An and Zhiyong Guo","doi":"10.1039/D4CE01323A","DOIUrl":"https://doi.org/10.1039/D4CE01323A","url":null,"abstract":"<p >Room-temperature phosphorescence (RTP) emissions of metal-free organic materials have garnered considerable research attention from the fields of organic electronics and bioelectronics. However, achieving ultralong phosphorescence lifetimes and high quantum efficiencies of pure organic materials without relying on the heavy-atom effect remains challenging. Herein, a heavy-metal-free organic compound—1,4-phenylenebis((4-(9<em>H</em>-carbazol-9-yl)phenyl)methanone) (BCzPMB)—exhibiting two types of crystal structures with highly efficient afterglow features was synthesized. In these crystals, BCzPMB-DCM exhibited a high phosphorescence quantum efficiency of 9.1% and a lifetime of 368.7 ms. BCzPMB-N showed a phosphorescence quantum efficiency of 5.7% and a lifetime of 404.9 ms. Experimental and theoretical studies attributed this persistent RTP emission to intermolecular interactions, including π–π and intermolecular hydrogen bonding interactions. Additionally, the luminescence behavior of BCzPMB-DCM resembled that of BCzPMB-N after treatment with <em>n</em>-hexane, and a visual anticounterfeiting application instance was successfully demonstrated. Overall, the results of this study are anticipated to provide valuable insights for advancing the applications of organic luminogens with RTP properties.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2931-2936"},"PeriodicalIF":2.6,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The growth of Cs3Cu2Br5 and CsCu2Br3 single crystals by cooling crystallization for scintillator application† Cs3Cu2Br5和CsCu2Br3单晶在闪烁体中的冷却结晶生长
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-26 DOI: 10.1039/D5CE00109A
Benlan Zeng, Yongning Liu, Sirui Bao, Chencai Wang, Run Xu, Jinkun Liu and Yan Zhu
{"title":"The growth of Cs3Cu2Br5 and CsCu2Br3 single crystals by cooling crystallization for scintillator application†","authors":"Benlan Zeng, Yongning Liu, Sirui Bao, Chencai Wang, Run Xu, Jinkun Liu and Yan Zhu","doi":"10.1039/D5CE00109A","DOIUrl":"https://doi.org/10.1039/D5CE00109A","url":null,"abstract":"<p >Copper halide perovskite materials have been studied extensively for use in radiation detection in recent years because of their excellent properties. However, there are few research studies on copper bromide perovskite Cs<small><sub>3</sub></small>Cu<small><sub>2</sub></small>Br<small><sub>5</sub></small> and CsCu<small><sub>2</sub></small>Br<small><sub>3</sub></small> single crystals. In this study, Cs<small><sub>3</sub></small>Cu<small><sub>2</sub></small>Br<small><sub>5</sub></small> and CsCu<small><sub>2</sub></small>Br<small><sub>3</sub></small> single crystals were prepared by a cooling crystallization method by adjusting the ratio of CsBr to CuBr. The prepared Cs<small><sub>3</sub></small>Cu<small><sub>2</sub></small>Br<small><sub>5</sub></small> single crystals have a large Stokes shift and exhibit blue emission at 456 nm, with a light yield of 6384 photons per MeV and an energy resolution of 17.5%@662 keV irradiated with a <small><sup>137</sup></small>Cs source.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2888-2894"},"PeriodicalIF":2.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Different thermal and solubility properties with an identical crystal structure – case of lenalidomide hydrate† 相同晶体结构的来那度胺水合物的热溶性不同
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-26 DOI: 10.1039/D4CE00798K
Qi Zhang, Yitong Zhu, Yisheng Xu, Huaiyu Yang, Wei Li and Xiangyang Zhang
{"title":"Different thermal and solubility properties with an identical crystal structure – case of lenalidomide hydrate†","authors":"Qi Zhang, Yitong Zhu, Yisheng Xu, Huaiyu Yang, Wei Li and Xiangyang Zhang","doi":"10.1039/D4CE00798K","DOIUrl":"https://doi.org/10.1039/D4CE00798K","url":null,"abstract":"<p >Identification of the polymorphism of a medicine is critical for its pharmaceutical properties. Different thermal properties and solubilities indicate different polymorphs. However, in the case of lenalidomide (LDM) hydrate, crystals with different thermal and solubility properties were determined to have an identical crystal structure. LDM, a drug for multiple myeloma and myelodysplastic syndrome, was found to form two dihydrate crystals. The stick-shaped crystals, E1, exhibit a two-step dehydration process, while the rhombic prism-shaped crystals, E2, show a one-step rapid dehydration process. E1 and E2 also showed different dissolution rates. However, powder XRD patterns of E1 and E2 were identical, and their crystal structures were confirmed as identical by single-crystal XRD. Further, investigation into the arrangement of water molecules showed that E1 and E2 contained features of both channel and isolated site hydrates. Water channels parallel to the <em>c</em>-axis were discovered in the hydrated structure, and two dehydration mechanisms were proposed based on the grinding experiments and lattice orientation analysis. E1 and E2 were mainly dehydrated along and perpendicular to the water channels, respectively. In addition, dehydration kinetics and the solid-phase transformation of E1 and E2 were determined.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2815-2823"},"PeriodicalIF":2.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d4ce00798k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Calculating and analyzing the relationship between thermal conductivity and microstructure in rare-earth doped fluoride crystals† 计算和分析掺稀土氟化物晶体的热导率与微观结构之间的关系†。
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-26 DOI: 10.1039/D4CE01308E
Kexin Liu, Dapeng Jiang, Gang Bian and Liangbi Su
{"title":"Calculating and analyzing the relationship between thermal conductivity and microstructure in rare-earth doped fluoride crystals†","authors":"Kexin Liu, Dapeng Jiang, Gang Bian and Liangbi Su","doi":"10.1039/D4CE01308E","DOIUrl":"https://doi.org/10.1039/D4CE01308E","url":null,"abstract":"<p >Rare earth (RE) ion-doped fluoride crystals have shown great application potential in various fields, attracting the attention of many researchers. The abnormal thermal transformation behavior of RE ion-doped fluoride crystals leads to the singularity and weakness in their application fields. Here, the influence of different structural characteristics of RE ion-doped fluoride crystals on the variation of thermal conductivity is further analyzed using phonon scattering calculation. Firstly, based on the effect of the phonon scattering mechanism on the thermal conductivity of RE ion-doped fluoride, a comprehensive analysis examines the diverse factors that affect the abnormal thermal behavior of different doping types and fluoride crystals. The actual thermal conductivity characteristics are predicted to optimize the crystal performance in various application fields of RE ion-doped fluoride crystals. Next, the influence mechanism of the mass and radius difference caused by RE ion doping structure on the thermal conductivity of RE ion-doped fluorides is thoroughly investigated. Ultimately, a theoretical foundation for the behavior and influence of disorder crystals' thermal conductivity is established.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 17","pages":" 2623-2634"},"PeriodicalIF":2.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation, characterization, and evaluation of the co-amorphous systems of dasatinib to improve its pharmaceutical attributes† 达沙替尼共无定形体系的制备、表征和评价以改善其药物特性
IF 2.6 3区 化学
CrystEngComm Pub Date : 2025-03-25 DOI: 10.1039/D5CE00064E
Rahul B. Chavan, Shovik Ray, Pritam Kundu, Sai Adiseshu Dupakuntla, Sanjeev Giri, Ponnusankar Sivasankaran, Gowthamarajan Kuppusamy, Sheetal Kumar Jain and Ranadeep Bokalial
{"title":"Preparation, characterization, and evaluation of the co-amorphous systems of dasatinib to improve its pharmaceutical attributes†","authors":"Rahul B. Chavan, Shovik Ray, Pritam Kundu, Sai Adiseshu Dupakuntla, Sanjeev Giri, Ponnusankar Sivasankaran, Gowthamarajan Kuppusamy, Sheetal Kumar Jain and Ranadeep Bokalial","doi":"10.1039/D5CE00064E","DOIUrl":"https://doi.org/10.1039/D5CE00064E","url":null,"abstract":"<p >Synthesizing co-amorphous systems is one of the most promising approaches to enhance the solubility and dissolution rate of pharmaceuticals as well as to improve their oral bioavailability. Herein, we screened eleven co-formers to form co-amorphous systems with an active pharmaceutical ingredient (API), dasatinib (DAS), to increase the drug's solubility and dissolution rate. The liquid-assisted grinding method was used to prepare the systems, and a series of techniques, including powder X-ray diffractometry (PXRD), solid-state nuclear magnetic resonance (SSNMR), differential scanning calorimetry (DSC), modulated DSC, and Fourier transform infrared spectroscopy-attenuated total reflectance (FTIR-ATR), was used for characterization. Formation of co-amorphous systems of DAS with malic acid (MAL) and succinic acid (SU) was confirmed. Solid-state NMR confirmed the presence of intermolecular H-bonding in DAS : SU, and its absence in the DAS : MAL system, which explained the recrystallization of the DAS : SU system within 30 days. Physical stability assessment under high humidity and temperature conditions led to enhanced re-crystallization of DAS : SU, while the DAS : MAL system retained its amorphous nature. Finally, the DAS : MAL co-amorphous system showed significant improvement in solubility and dissolution compared with crystalline DAS. These results show that the co-amorphous system of DAS : MAL exhibited enhanced solubility and dissolution compared with crystalline DAS and demonstrated stability under different conditions.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 18","pages":" 2848-2857"},"PeriodicalIF":2.6,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908489","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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