Chemical Data Collections最新文献

{"title":"Design, synthesis of novel substituted imidazole derivatives: Cytotoxicity and molecular docking studies","authors":"Prasad Chennamsetti ,&nbsp;Kishan Chevula ,&nbsp;Nagesh Patnam ,&nbsp;Vishnu Thumma ,&nbsp;Vijjulatha Manga","doi":"10.1016/j.cdc.2023.101061","DOIUrl":"10.1016/j.cdc.2023.101061","url":null,"abstract":"<div><p>A novel series of 5-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-(substituted phenyl)-1<em>H</em>-imidazole derivatives <strong>3(a-m)</strong> were synthesized by one pot synthesis of diketone, aldehyde and ammonium acetate. The structures of novel compounds were established by interpretation of IR, ¹H NMR, ¹³C NMR and Mass spectral data. Evaluated their <em>invitro</em> anticancer activity against human cervical cancer HeLa cell line by MTT assay using <em>Cisplatin</em> as standard reference drug. Compounds <strong>3e</strong> (R₃ = 4-cyanophenoxy), <strong>3c</strong> (R₃ = 2-nitrophenoxy) and 3 g (R₂ = 4-nitrophenoxy &amp; R₃ = methoxy) exhibited outstanding activity against the HeLa cell line with IC₅₀ value of <strong>2.7</strong> <strong>±</strong> <strong>0.4351 μM, 4.824</strong> <strong>±</strong> <strong>0.8869 μM</strong> and <strong>6.877</strong> <strong>±</strong> <strong>0.6042 μM</strong> respectively, compared to <em>Cisplatin</em> IC₅₀ value of <strong>7.06</strong> <strong>±</strong> <strong>0.36 μM</strong>. Molecular docking simulations were performed against the crystal epidermal growth factor receptor ensued the best docking scores and thought-provoking binding interactions compared to co-crystalized ligand <em>Erlotinib</em>.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101061"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44682066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and characterization of NiFe2O4/CuO nanocomposites: Structural and magnetic properties analysis","authors":"Zena Mohammed Ali Abbas ,&nbsp;Wafaa A. Shatti ,&nbsp;Mahmood M. Kareem ,&nbsp;Ziad T. Khodair","doi":"10.1016/j.cdc.2023.101078","DOIUrl":"10.1016/j.cdc.2023.101078","url":null,"abstract":"<div><p>Copper oxide nanoparticles (CuO<img>NPs) were synthesized through the precipitation method, while nickel ferrite nanoparticles (NiFe₂O_4<img>NPs) were prepared using the co-precipitation method involving mixtures of NiCl2 and FeCl3. Additionally, nanocomposites of (NiFe2O4/CuO) with crystalline phases were obtained using the ceramic method. Various characterization techniques including XRD, EDS, SEM, FE-SEM, and VSM were employed to analyze and examine the properties of the powders. XRD was utilized to assess the purity of the phases, investigate the structural formation, and determine the sizes of the crystallites for all the particles. The XRD analysis provided insights into the crystal structures of the materials under investigation. It revealed that CuO exhibited a monoclinic structure, while nickel ferrite and the nanocomposites displayed a cubic spinel structure. A (NiFe₂O₄/CuO) nanocomposite was created using ceramic techniques and sintered at 600 °C. FE-SEM analysis showed round particles and clear grain boundaries. The preparation process involved various factors influencing particle growth rate and final microstructure. EDS pattern confirmed absence of impurities; surface layers displayed significant Ni, Fe, Cu, and O components. Magnetic measurements using VSM confirmed the ferromagnetic nature of both NiFe₂O₄ and NiFe2O₄/CuO. The study further investigated the impact of CuO nanoparticles and their concentration on the structure and magnetic properties of the resulting nanocomposites.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101078"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44910034","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption kinetics mechanism optimized by artificial neural network","authors":"Djebbar Mustapha ,&nbsp;Thenia Ahmed","doi":"10.1016/j.cdc.2023.101072","DOIUrl":"10.1016/j.cdc.2023.101072","url":null,"abstract":"<div><h3>Abstract</h3><p>Salicylic acid removal by clay was investigated. Isotherms and adsorption kinetics have been optimized to calculate retentions. Experiments for determining the adsorption isotherms were reviewed, including the effect of pH variation and initial salicylic acid concentration.</p><p>The results were modeled using the artificial neural network (ANN) and the pseudo-first and second order. We used MATLAB software to determine the test, validation, and overall regression value.</p><p>The experimental results of the global reaction have non-significant regression coefficients which are adjustable to the pseudo-second order. One of the crucial tasks in the creation of the AAN model is optimizing each of these variables. Salicylic acid adsorption tests at different initial concentrations on natural and treated clay were carried out for 60 min. Mean square error (MSE) data were utilized to determine the ideal number of neurons in the current study, which optimized the hidden layer's number of neurons to 15 for each layer. The ANN model optimized above matches salicylic acid adsorption on Clay better than the Pseudo Second-order, as seen by all the regression values being near to 1.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101072"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42669247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Excess molar volumes, excess isentropic compressibilities and excess speeds of sound of the ternary blends comprising of alkyl laurates and alkanols at various temperatures and atmospheric pressure","authors":"Sunita Malik ,&nbsp;Poonam Jangra Darolia ,&nbsp;Dimple Sharma ,&nbsp;V.K. Sharma","doi":"10.1016/j.cdc.2023.101062","DOIUrl":"10.1016/j.cdc.2023.101062","url":null,"abstract":"<div><p>Researchers have focused their attention on the thermodynamical investigation of biodiesel or its blends with diesel or alkanols. Such blends are considered as alternative fuel in automobile industries. This work is a systematic computation of excess molar volumes, <span><math><msubsup><mi>V</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math></span>, excess isentropic compressibilities, <span><math><msub><mrow><mo>(</mo><msubsup><mi>κ</mi><mi>S</mi><mi>E</mi></msubsup><mo>)</mo></mrow><mn>123</mn></msub></math></span> and excess speeds of sound, <span><math><msubsup><mi>u</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math></span> (using measured densities and speeds of sound) of ternary methyl laurate (1) + ethyl laurate (2) + 1-propanol or 2-propanol (3) blends at temperatures ranging from 288.15 to 313.15 K in a step of 5 K. The interpretation of <span><math><msubsup><mi>V</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math></span>, <span><math><msub><mrow><mo>(</mo><msubsup><mi>κ</mi><mi>S</mi><mi>E</mi></msubsup><mo>)</mo></mrow><mn>123</mn></msub></math></span> and <span><math><msubsup><mi>u</mi><mrow><mn>123</mn></mrow><mi>E</mi></msubsup></math></span>of present blends suggest that there is strong interactions/effective packing among the components of ternary methyl laurate + ethyl laurate + 2-propanol blend in comparison to methyl laurate + ethyl laurate + 1-propanol. Further, it has been observed that enhancement in temperature leads in decrease in strength of interactions among the molecules in mixed state.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101062"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45967625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis anticancer evaluation and molecular docking studies of Amide derivatives of Oxazole-Pyrimidine-1,3,4-Thiadiazole analogues","authors":"Madhu Raju Veeraboina ,&nbsp;Veeranjaneyulu Pattabi ,&nbsp;Nalla Somaiah ,&nbsp;Srinivasu Navuluri ,&nbsp;Naveen Mulakayala","doi":"10.1016/j.cdc.2023.101071","DOIUrl":"10.1016/j.cdc.2023.101071","url":null,"abstract":"<div><p>A new library of amide derivatives of oxazole-pyrimidine-1,3,4-thiadiazoles (<strong>11a-j</strong>) was conceived and developed, with their chemical structures validated by ¹HNMR, ¹³CNMR, and mass spectral analysis. Additionally, all compounds were tested for preliminary anticancer activity against four human cancer cell lines: prostate cancer (PC3&amp;DU-145), lung cancer (A549) and breast cancer (MCF-7) using the MTT assay, with the well-known anticancer medication etoposide serving as the reference agent. The majority of the compounds demonstrated superior to moderate anticancer effects when compared to the reference medication. Compounds <strong>11a, 11b, 11c, 11d</strong>, and <strong>11e</strong> performed particularly well. Compound <strong>11a</strong>, in particular, had better activity. In addition, molecular docking studies were conducted for all synthesized compounds (<strong>11a-j</strong>) against the cancer target proteins EGFR kinase (PDB ID: 4HJO) and HER2 (PDB ID: 3PP0) and results indicated that <strong>11a</strong> and <strong>11b</strong> have strong binding interactions with the receptor.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101071"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46239331","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, molecular docking, and bioactivity study of bis-indole-sulfonamide analogues as acetylcholinesterase and butyrylcholinesterase inhibitors","authors":"Hayat Ullah ,&nbsp;Nida Nasir Khan ,&nbsp;Shaheed Ullah ,&nbsp;Fazal Rahim ,&nbsp;Amjad Hussain","doi":"10.1016/j.cdc.2023.101063","DOIUrl":"10.1016/j.cdc.2023.101063","url":null,"abstract":"<div><p>We have synthesized fourteen bis-indole-sulphonohydrazide hybrid analogues (<strong>1–14</strong>) from simple indole and benzoate as a starting material. All analogues were characterized through different spectroscopic techniques (¹H, ¹³C NMR, HREI-MS) and tested against acetylcholinesterase and butyrylcholinesterase enzymes. All analogues were found active and showed IC₅₀ values ranging from 0.60 ± 0.20 to 12.50 ± 0.30 <em>µ</em>M (AChE) and 2.20 ± 0.10 to 19.60 ± 0.30 <em>µ</em>M (BuChE) as compared to standard drug donepezil (IC₅₀ = 2.16 ± 0.12 and 4.5 ± 0.11 <em>µ</em>M, respectively). Among the series, analogues <strong>8</strong> and <strong>9</strong> showed outstanding acetylcholinesterase and butyrylcholinesterase inhibitory potentials. Structure activity relationship was established which mainly depend upon the nature, position, number and electron donating/withdrawing effects of the substituent/s on phenyl ring. The binding modes of interactions between the active site of potent analogues and amino acid were determined through molecular docking studies. The compounds were synthesized by simple modes of synthesis like carboxylate, hydrazide and finally sulfonamide formation.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101063"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49596629","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"One pot multicomponent synthesis of highly functionalized tri-substituted imidazole derivatives using TiO2-rGO nanocomposite as a recyclable catalyst","authors":"Vivek S. Ingale ,&nbsp;Kiran N. Patil ,&nbsp;Pankaj S. Dafale ,&nbsp;Deepak A. Kumbhar ,&nbsp;Pravin R. Kharade ,&nbsp;Uttam B. Chougale","doi":"10.1016/j.cdc.2023.101075","DOIUrl":"10.1016/j.cdc.2023.101075","url":null,"abstract":"<div><p>In this study, we present a simple , environmentally benign and highly efficient protocol for the synthesis of highly functionalized tri-substituted imidazole derivatives. The synthesis involves the reaction of one molecule of benzil, one molecule of various substituted aromatic aldehydes and three molecules of ammonium acetate, taking place at 110 ^oC under solvent free condition. The reaction is facilitated by TiO₂-rGO nanocomposite as a dynamic nano-catalyst. The appealing characteristics of this protocol are easy workup procedure, equable reaction conditions, solvent free, reusability of the catalyst and developed synthesis which avoid purification processes like chromatography.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101075"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46854037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bifunctional application of facile green-silver doped nickel ferrite nanoparticles via-combustion method","authors":"Adarshgowda N ,&nbsp;H.S. Bhojya Naik ,&nbsp;R. Viswanath ,&nbsp;Vishnu G ,&nbsp;Prathap A","doi":"10.1016/j.cdc.2023.101066","DOIUrl":"10.1016/j.cdc.2023.101066","url":null,"abstract":"<div><p>Silver-doped nickel ferrite nanoparticles were green symphonized via the combustion-assisted method using Cocos nucifera milk extract as a fuel with the chemical formula Ag_xNi_1-xFe₂O₄, where <em>x</em> = 0.0, 0.2, 0.4, and 0.6, and named as NF, ANF-1, ANF-2, and ANF-3 NPs, respectively. The symphonized nanoparticles were characterised by XRD, FT-IR, SEM with EDS, TEM, PL, and UV–visible spectroscopy. XRD patterns reveal the spinel cubic structure, average crystalline sizes of 24, 27, 35, and 37 nm of NPs, and lattice parameters that increase with an increase in silver dopant. The vibrational stretching frequency of the metal-oxygen bond was observed in the tetrahedral and octahedral lattice, which was confirmed by FT-IR spectra. SEM and HRTEM reveal the nanoflakes-like structure with agglomeration, and EDS validates the elemental composition. The bandgap was determined by UV-visible spectroscopy, which decreases with an increase in the doping of silver. The luminescence spectra show a decrease in peak intensity as the silver dopant is increased. The photocatalytic performance of symphonized nanoparticles was examined against methylene blue dye under visible light illumination. Antibacterial activity of NF and ANF-2 nanoparticles was tested using gram positive Enterococcus faecalis and gram-negative Escherichia coli and X. campestris bacterial strains, where silver-doped nickel ferrite showed superior antibacterial performance compared to nickel ferrite.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101066"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49061148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Volumetric and spectroscopic properties of binary liquid mixtures of 1, 2-ethylenediamine with 1, 4-butanediol at varying temperature","authors":"Pendam Prashanth Babu ,&nbsp;Ganesh Babu Bathula ,&nbsp;Bolloju Satheesh","doi":"10.1016/j.cdc.2023.101069","DOIUrl":"10.1016/j.cdc.2023.101069","url":null,"abstract":"<div><p>The new experimental values of density (<em>ρ</em>) for 1,2-ethylenediamine (EDA), 1, 4-butanediol (BDO), and their binary mixtures were reported in the whole mole fraction of 1,2-ethylenediamine at 0.1 MPa pressure and a temperature from 293.15 K to 313.15 K. Using experimental results, molar volume <span><math><mrow><mo>(</mo><msub><mi>V</mi><mi>m</mi></msub><mo>)</mo></mrow></math></span>, excess molar volume <span><math><mrow><mo>(</mo><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup><mo>)</mo></mrow></math></span> was calculated. The observed <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> values were interrelated to Redlich-Kister (R-K) polynomial equation. Further, utilizing Prigogine-Flory-Patterson theory, the <span><math><msubsup><mi>V</mi><mi>m</mi><mi>E</mi></msubsup></math></span> was theoretically analyzed. Furthermore, apparent molar volumes <span><math><mrow><mo>(</mo><msub><mi>V</mi><mrow><mi>m</mi><mo>,</mo><mi>ϕ</mi><mo>,</mo><mn>1</mn></mrow></msub><mo>)</mo></mrow></math></span> and <span><math><mrow><mo>(</mo><msub><mi>V</mi><mrow><mi>m</mi><mo>,</mo><mi>ϕ</mi><mo>,</mo><mn>2</mn></mrow></msub><mo>)</mo></mrow></math></span>, partial molar volumes <span><math><mrow><mo>(</mo><mrow><msub><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>1</mn></mrow></msub><mi>a</mi><mi>n</mi><mi>d</mi><msub><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>2</mn></mrow></msub></mrow><mo>)</mo></mrow></math></span>, and excess partial molar volumes <span><math><mrow><mo>(</mo><mrow><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>1</mn></mrow><mi>E</mi></msubsup><mo>,</mo><mi>a</mi><mi>n</mi><mi>d</mi><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>2</mn></mrow><mi>E</mi></msubsup></mrow><mo>)</mo></mrow></math></span> over the whole mole fraction range, also, partial molar volumes <span><math><mrow><mo>(</mo><mrow><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>1</mn></mrow><mi>o</mi></msubsup><mo>,</mo><mi>a</mi><mi>n</mi><mi>d</mi><mspace></mspace><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>2</mn></mrow><mi>o</mi></msubsup></mrow><mo>)</mo></mrow></math></span> and excess partial molar volumes <span><math><mrow><mo>(</mo><mrow><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>1</mn></mrow><mrow><mi>o</mi><mi>E</mi></mrow></msubsup><mo>,</mo><mi>a</mi><mi>n</mi><mi>d</mi><mspace></mspace><msubsup><mover><mi>V</mi><mo>¯</mo></mover><mrow><mi>m</mi><mo>,</mo><mn>2</mn></mrow><mrow><mi>o</mi><mi>E</mi></mrow></msubsup></mrow><mo>)</mo></mrow></math></span> of the 1,2-ethylenediamine and 1,4-butanediol at infinite dilution were computed. Based on the results, the hydrogen-bonding were determined. Additionally, using ¹H-NMR the creation of new H-bonding interaction between EDA and BDO molecules was confirmed.</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101069"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47496181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Analyses of the structure and supramolecular organisation of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid","authors":"Dileep C．S． ,&nbsp;Sahana D． ,&nbsp;Lohith T．N． ,&nbsp;Bienfait Kabuyaya Isamura ,&nbsp;Sridhar M．A． ,&nbsp;Jahnavi V． ,&nbsp;Sandhya Rani N．","doi":"10.1016/j.cdc.2023.101058","DOIUrl":"10.1016/j.cdc.2023.101058","url":null,"abstract":"<div><p>Using the intrinsic phase technique and single crystal X-ray diffraction data, the crystal structure of 2-E-((4-hydroxyphenyl) diazenyl) benzoic acid was determined. The chemical crystallizes in an orthorhombic crystal structure with a space group of Pbca. Within the molecule's unit cell, there are four conformers per asymmetric unit. These conformers are located throughout the whole length of beta helices (Helliwell, 2020). From the structural data, Hirshfeld surfaces and their related two-dimensional fingerprint diagrams were created, enabling an analysis of the chemical interactions that contribute the most to crystal packing. Thus, it was possible to determine that H…H connections contribute the most to the total surface (34,8%), followed by OH/HO interactions (27%) and CH/HC interactions (11%). The interaction energy networks were also calculated at the DFT/B3LYP/6–31G(d, p) level. This allowed for the measurement of the energy contributions of each component. It was found that the crystalline packing of this molecule is significantly influenced by dispersion interactions (-57.5 kJ/mol).</p></div>","PeriodicalId":269,"journal":{"name":"Chemical Data Collections","volume":"47 ","pages":"Article 101058"},"PeriodicalIF":2.218,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45160326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}