Acta Crystallographica Section C Structural Chemistry最新文献

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Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol. 1,2-二苯基-2-吡咯烷-1-基乙酮盐酸盐或 "α-D2PV "的晶体结构和分析概况:执法部门缉获的一种合成卡西酮及其稀释剂糖类肌醇。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-04-01 Epub Date: 2024-01-22 DOI: 10.1107/S2053229624000561
Matthew R Wood, Ivan Bernal, Roger A Lalancette
{"title":"Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or `α-D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol.","authors":"Matthew R Wood, Ivan Bernal, Roger A Lalancette","doi":"10.1107/S2053229624000561","DOIUrl":"10.1107/S2053229624000561","url":null,"abstract":"<p><p>A confiscated package of street drugs was characterized by the usual mass spectral (MS) and FT-IR analyses. The confiscated powder material was highly crystalline and was found to consist of two very different species, accidentally of sizes convenient for X-ray diffraction. Thus, one each was selected and redundant complete sets of data were collected at 100 K using Cu Kα radiation. The selected crystals contained: (a) 1,2-diphenyl-2-(pyrrolidin-1-yl)ethanone hydrochloride hemihydrate or 1-(2-oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate, C<sub>18</sub>H<sub>20</sub>NO<sup>+</sup>·Cl<sup>-</sup>·0.5H<sub>2</sub>O, (I), a synthetic cathinone called `α-D2PV', and (b) the sugar myo-inositol, C<sub>6</sub>H<sub>12</sub>O<sub>6</sub>, (II), probably the only instance in which the drug and its diluent have been fully characterized from a single confiscated sample. Moreover, the structural details of both are rather attractive showing: (i) interesting hydrogen bonding observed in pairwise interactions by the drug molecules, mediated by the chloride counter-anions and the waters of crystallization, and (ii) π-π interactions in the case of the phenyl rings of the drug which are of two different types, namely, π-π stacking and edge-to-π. Finally, the inositol crystallizes with Z' = 2 and the resulting diastereoisomers were examined by overlay techniques.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"91-97"},"PeriodicalIF":0.8,"publicationDate":"2024-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10996188/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140027162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex. 6 甲基巯基嘌呤核苷银(I)复合物的合成与晶体结构。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-03-01 Epub Date: 2024-02-22 DOI: 10.1107/S2053229624001670
Lamia L G Al-Mahamad, William Clegg
{"title":"Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex.","authors":"Lamia L G Al-Mahamad, William Clegg","doi":"10.1107/S2053229624001670","DOIUrl":"10.1107/S2053229624001670","url":null,"abstract":"<p><p>Silver nitrate reacts with 6-methylmercaptopurine riboside (6-MMPR) in aqueous solution containing methanol and dimethyl sulfoxide at room temperature to give a colourless crystalline complex, namely, bis(6-methylmercaptopurine riboside-κN<sup>7</sup>)(nitrato-κ<sup>2</sup>O,O')silver(I) 2.32-hydrate, [Ag(NO<sub>3</sub>)(C<sub>11</sub>H<sub>14</sub>N<sub>4</sub>O<sub>4</sub>S)<sub>2</sub>]·2.32H<sub>2</sub>O. The crystal structure, determined from synchrotron diffraction data, shows a central Ag<sup>I</sup> ion on a crystallographic twofold rotation axis, coordinated in an almost linear fashion by two 6-MMPR ligands via atom N7 (purine numbering), with the nitrate counter-ion loosely coordinated as a bidentate ligand, forming a discrete molecular complex as an approximate dihydrate. The complex and water molecules are connected in a three-dimensional network by hydrogen bonding.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"80-84"},"PeriodicalIF":0.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139929484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib. 抗肿瘤激酶抑制剂凡德他尼的一种盐的晶体结构和 Hirshfeld 表面分析。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-03-01 Epub Date: 2024-02-07 DOI: 10.1107/S2053229624000676
Haiwu Yang, Minyi Liang, Fang Tian
{"title":"Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib.","authors":"Haiwu Yang, Minyi Liang, Fang Tian","doi":"10.1107/S2053229624000676","DOIUrl":"10.1107/S2053229624000676","url":null,"abstract":"<p><p>A salt of vandetanib, namely, 4-({4-[(4-bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate, C<sub>22</sub>H<sub>25</sub>BrFN<sub>4</sub>O<sub>2</sub><sup>+</sup>·C<sub>17</sub>H<sub>19</sub>N<sub>2</sub>O<sub>5</sub>S<sup>-</sup>·C<sub>2</sub>H<sub>3</sub>N, composed of kinase inhibitor vandetanib and sulfamyl diuretic bumetanide in a 1:1 molar ratio, is reported. There is proton transfer between the piperidine ring of vandetanib and the carboxyl group of bumetanide to form the salt. In the vandetanib cation, the arene and pyrimidine rings are not coplanar, their planes subtending a dihedral angle of 60.47 (14)°. The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (40.5%), O...H/H...C (20.7%), C...H/ H...C (18.8%) and N...C/C...N (9.0%) contacts.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"62-65"},"PeriodicalIF":0.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139696639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction. 利用三维电子衍射测定从冬虫夏草中分离出来的天然真菌产品贝弗利内酯 I 的结构和绝对构型。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-03-01 Epub Date: 2024-02-27 DOI: 10.1107/S2053229624001359
Kshitij Gurung, Petr Šimek, Alexandr Jegorov, Lukáš Palatinus
{"title":"Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.","authors":"Kshitij Gurung, Petr Šimek, Alexandr Jegorov, Lukáš Palatinus","doi":"10.1107/S2053229624001359","DOIUrl":"10.1107/S2053229624001359","url":null,"abstract":"<p><p>Beauveriolides, including the main beauveriolide I {systematic name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, C<sub>27</sub>H<sub>41</sub>N<sub>3</sub>O<sub>5</sub>}, are a series of cyclodepsipeptides that have shown promising results in the treatment of Alzheimer's disease and in the prevention of foam cell formation in atherosclerosis. Their crystal structure studies have been difficult due to their tiny crystal size and fibre-like morphology, until now. Recent developments in 3D electron diffraction methodology have made it possible to accurately study the crystal structures of submicron crystals by overcoming the problems of beam sensitivity and dynamical scattering. In this study, the absolute structure of beauveriolide I was determined by 3D electron diffraction. The cyclodepsipeptide crystallizes in the space group I2 with lattice parameters a = 40.2744 (4), b = 5.0976 (5), c = 27.698 (4) Å and β = 105.729 (6)°. After dynamical refinement, its absolute structure was determined by comparing the R factors and calculating the z-scores of the two possible enantiomorphs of beauveriolide I.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"56-61"},"PeriodicalIF":0.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10913083/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139970603","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes. 磺化偶氮染料铵盐和钾盐的同构行为。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-03-01 Epub Date: 2024-02-15 DOI: 10.1107/S2053229624001293
Alan R Kennedy, Jennifer B A Kirkhouse, Karen M McCarney, Olivier Puissegur
{"title":"Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes.","authors":"Alan R Kennedy, Jennifer B A Kirkhouse, Karen M McCarney, Olivier Puissegur","doi":"10.1107/S2053229624001293","DOIUrl":"10.1107/S2053229624001293","url":null,"abstract":"<p><p>The structures of five ammonium salt forms of monosulfonated azo dyes, derivatives of 4-(2-phenyldiazen-1-yl)benzenesulfonate, with the general formula [NH<sub>4</sub>][O<sub>3</sub>S(C<sub>6</sub>H<sub>4</sub>)NN(C<sub>6</sub>H<sub>3</sub>)RR']·XH<sub>2</sub>O [R = OH, NH<sub>2</sub> or N(C<sub>2</sub>H<sub>4</sub>OH)<sub>2</sub>; R' = H or OH] are presented. All form simple layered structures with alternating hydrophobic (organic) and hydrophilic (cation, solvent and polar groups) layers. To assess for isostructural behaviour of the ammonium cation with M<sup>+</sup> ions, the packing of these structures is compared with literature examples. To aid this comparison, the corresponding structures of four potassium salt forms of the monosulfonated azo dyes are also presented herein. Of the five ammonium salts it is found that three have isostructural equivalents. In two cases this equivalent is a potassium salt form and in one case it is a rubidium salt form. The isostructurality of ion packing and of unit-cell symmetry and dimensions tolerates cases where the ammonium ions form somewhat different interaction types with coformer species than do the potassium or rubidium ions. No sodium salt forms are found to be isostructural with any ammonium equivalent. However, similarities in the anion packing within a single hydrophobic layer are found for a group that consists of the ammonium and rubidium salt forms of one azo anion species and the sodium and silver salt forms of a different azo species.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"66-79"},"PeriodicalIF":0.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10913082/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139734194","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Hydrogen-bonding interactions in 5-fluorocytosine-urea (2/1), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1) and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1). 5-氟胞嘧啶脲(2/1)、5-氟胞嘧啶-5-氟胞嘧啶鎓-3,5-二硝基水杨酸盐(2/1/1)和 2-氨基-4-氯-6-甲基嘧啶-6-氯烟酸(1/1)中的氢键相互作用。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-02-01 Epub Date: 2024-01-23 DOI: 10.1107/S2053229624000615
Marimuthu Sangavi, Narayanasamy Kumaraguru, Ray J Butcher, Colin D McMillen
{"title":"Hydrogen-bonding interactions in 5-fluorocytosine-urea (2/1), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1) and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1).","authors":"Marimuthu Sangavi, Narayanasamy Kumaraguru, Ray J Butcher, Colin D McMillen","doi":"10.1107/S2053229624000615","DOIUrl":"10.1107/S2053229624000615","url":null,"abstract":"<p><p>Three new compounds, namely, 5-fluorocytosine-urea (2/1), 2C<sub>4</sub>H<sub>4</sub>FN<sub>3</sub>O·CH<sub>4</sub>N<sub>2</sub>O, (I), 5-fluorocytosine-5-fluorocytosinium 3,5-dinitrosalicylate-water (2/1/1), 2C<sub>4</sub>H<sub>4</sub>FN<sub>3</sub>O·C<sub>4</sub>H<sub>5</sub>FN<sub>3</sub>O<sup>+</sup>·C<sub>7</sub>H<sub>2</sub>N<sub>2</sub>O<sub>7</sub><sup>-</sup>·H<sub>2</sub>O, (II), and 2-amino-4-chloro-6-methylpyrimidine-6-chloronicotinic acid (1/1), C<sub>6</sub>H<sub>4</sub>ClNO<sub>2</sub>·C<sub>5</sub>H<sub>6</sub>ClN<sub>3</sub>, (III), have been synthesized and characterized by single-crystal X-ray diffraction. In compound (I), 5-fluorocytosine (5FC) molecules A and B form two different homosynthons [R<sub>2</sub><sup>2</sup>(8) ring motif], one formed via N-H...O hydrogen bonds and the second via N-H...N hydrogen bonds. In addition to this interaction, a sequence of fused-ring motifs [R<sub>2</sub><sup>1</sup>(6), R<sub>3</sub><sup>3</sup>(8), R<sub>2</sub><sup>2</sup>(8), R<sub>4</sub><sup>3</sup>(10) and R<sub>2</sub><sup>2</sup>(8)] are formed, generating a supramolecular ladder-like hydrogen-bonded pattern. In compound (II), 5FC and 5-fluorocytosinium are linked by triple hydrogen bonds, generating two fused-ring motifs [R<sub>2</sub><sup>2</sup>(8)]. The neutral 5FC and protonated 5-fluorocytosinum cation form a dimeric synthon [R<sub>2</sub><sup>2</sup>(8) ring motif] via N-H...O and N-H...N hydrogen bonds. On either side of the dimeric synthon, the neutral 5FC, 5-fluorocytosinium cation, 3,5-dinitrosalicylate anion and water molecule are hydrogen bonded through N-H...O, N-H...N, N-H...OW and OW-HW...O hydrogen bonds, forming a large ring motif [R<sub>10</sub><sup>10</sup>(56)], leading to a three-dimensional supramolecular network. In compound (III), 2-amino-4-chloro-6-methylpyrimidine (ACP) interacts with the carboxylic acid group of 6-chloronicotinic acid via N-H...O and O-H...O hydrogen bonds, generating an R<sub>2</sub><sup>2</sup>(8) primary ring motif. Furthermore, the ACP molecules form a base pair via N-H...N hydrogen bonds. The primary motif and base pair combine to form tetrameric units, which are further connected by Cl...Cl interactions. In addition to this hydrogen-bonding interaction, compounds (I) and (III) are further enriched by π-π stacking interactions.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"30-36"},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139562675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
(+)-Cedrol hemihydrate: a natural product derived from drying eastern red cedar (Juniperus virginiana) wood. (+)-Cedrol hemihydrate:一种从干燥的东部红雪松(Juniperus virginiana)木材中提取的天然产品。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-02-01 Epub Date: 2024-01-28 DOI: 10.1107/S2053229624000780
Bryan C Chakoumakos, Xiaoping Wang
{"title":"(+)-Cedrol hemihydrate: a natural product derived from drying eastern red cedar (Juniperus virginiana) wood.","authors":"Bryan C Chakoumakos, Xiaoping Wang","doi":"10.1107/S2053229624000780","DOIUrl":"10.1107/S2053229624000780","url":null,"abstract":"<p><p>Cedrol-like compounds are of pharmacological interest due to their diverse range of medicinal effects and are used globally in traditional medicines and cosmetics. Many cedrol tautomers are known from molecular studies but few have been studied in crystalline form by X-ray diffraction. Acicular white crystals collected from the wood of eastern red cedar (Juniperus virginiana) are determined to be (+)-cedrol hemihydrate, namely, (1S,2R,5S,7R,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0<sup>1,5</sup>]undecan-8-ol hemihydrate, C<sub>15</sub>H<sub>26</sub>O·0.5H<sub>2</sub>O, a novel packing of two unique cedrol molecules (Z' = 2) with a single water molecule [space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>; a = 6.1956 (1), b = 14.5363 (1), and c = 30.9294 (4) Å]. The hydrogen bonding forms a one-dimensional spiral chain running along the a axis, following the chirality of the cedrol molecule, through hydrogen-bonding interactions with a right-handed helical configuration in graph-set notation Δ-C<sub>3</sub><sup>3</sup>(6) > a > c > b. The crystal packing and symmetry are different from crystalline isocedrol due to the different hydrogen-bonding geometry.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"43-48"},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139569411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis. α-D-2'-脱氧腺苷,一种典型 DNA 的辐照产物和异构体核酸的成分:晶体结构、堆积和 Hirshfeld 表面分析。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-02-01 Epub Date: 2024-01-22 DOI: 10.1107/S2053229624000457
Peter Leonard, Aigui Zhang, Simone Budow-Busse, Constantin Daniliuc, Frank Seela
{"title":"α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.","authors":"Peter Leonard, Aigui Zhang, Simone Budow-Busse, Constantin Daniliuc, Frank Seela","doi":"10.1107/S2053229624000457","DOIUrl":"10.1107/S2053229624000457","url":null,"abstract":"<p><p>α-D-2'-Deoxyribonucleosides are products of the γ-irradiation of DNA under oxygen-free conditions and are constituents of anomeric DNA. They are not found as natural building blocks of canonical DNA. Reports on their conformational properties are limited. Herein, the single-crystal X-ray structure of α-D-2'-deoxyadenosine (α-dA), C<sub>10</sub>H<sub>13</sub>N<sub>5</sub>O<sub>3</sub>, and its conformational parameters were determined. In the crystalline state, α-dA forms two conformers in the asymmetric unit which are connected by hydrogen bonds. The sugar moiety of each conformer is arranged in a `clamp'-like fashion with respect to the other conformer, forming hydrogen bonds to its nucleobase and sugar residue. For both conformers, a syn conformation of the nucleobase with respect to the sugar moiety was found. This is contrary to the anti conformation usually preferred by α-nucleosides. The sugar conformation of both conformers is C2'-endo, and the 5'-hydroxyl groups are in a +sc orientation, probably due to the hydrogen bonds formed by the conformers. The formation of the supramolecular assembly of α-dA is controlled by hydrogen bonding and stacking interactions, which was verified by a Hirshfeld and curvedness surface analysis. Chains of hydrogen-bonded nucleobases extend parallel to the b direction and are linked to equivalent chains by hydrogen bonds involving the sugar moieties to form a sheet. A comparison of the solid-state structures of the anomeric 2'-deoxyadenosines revealed significant differences of their conformational parameters.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"21-29"},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10844955/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139511455","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients. 利用同步辐射高分辨率粉末 X 射线衍射测定由两种有效成分形成的新型共晶体的结构。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-02-01 Epub Date: 2024-01-28 DOI: 10.1107/S2053229624000639
Mathieu Guerain, Natalia T Correia, Luisa Roca-Paixão, Hubert Chevreau, Frederic Affouard
{"title":"Using synchrotron high-resolution powder X-ray diffraction for the structure determination of a new cocrystal formed by two active principle ingredients.","authors":"Mathieu Guerain, Natalia T Correia, Luisa Roca-Paixão, Hubert Chevreau, Frederic Affouard","doi":"10.1107/S2053229624000639","DOIUrl":"10.1107/S2053229624000639","url":null,"abstract":"<p><p>The crystal structure of a new 1:1 cocrystal of carbamazepine and S-naproxen (C<sub>15</sub>H<sub>12</sub>N<sub>2</sub>O·C<sub>14</sub>H<sub>14</sub>O<sub>3</sub>) was solved from powder X-ray diffraction (PXRD). The PXRD pattern was measured at the high-resolution beamline CRISTAL at synchrotron SOLEIL (France). The structure was solved using Monte Carlo simulated annealing, then refined with Rietveld refinement. The positions of the H atoms were obtained from density functional theory (DFT) ground-state calculations. The symmetry is orthorhombic with the space group P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> (No. 19) and the following lattice parameters: a = 33.5486 (9), b = 26.4223 (6), c = 5.3651 (10) Å and V = 4755.83 (19) Å<sup>3</sup>.</p>","PeriodicalId":7115,"journal":{"name":"Acta Crystallographica Section C Structural Chemistry","volume":" ","pages":"37-42"},"PeriodicalIF":0.8,"publicationDate":"2024-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10844954/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139569414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Crystal structures of three uranyl-acetate-bipyridine complexes crystallized from hydraulic fracking fluid. 从水力压裂液中结晶出的三种铀酰-乙酸盐-联吡啶复合物的晶体结构。
IF 0.8 4区 化学
Acta Crystallographica Section C Structural Chemistry Pub Date : 2024-01-01 DOI: 10.1107/S2053229623010288
Abigail A Whittington, Alison R Keimowitz, Joseph M Tanski
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