Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5‐dinitrobenzoic acid

Pawl?dzio Sylwia; Trzybiński Damian; Wo?niak Krzysztof

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Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5‐dinitrobenzoic acid

机译：用3,5-二硝基苯甲酸的卡马咪Azepine的COCrystal晶体结构和能量特征

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摘要

The synthesis and detailed description of the crystal structure and energetic features of the 1:1 cocrystal of carbamazepine (5 H ‐dibenzo[ b , f ]azepine‐5‐carboxamide, CBZ ) with 3,5‐dinitrobenzoic acid ( 35DNBA ), i.e. C 15 H 12 N 2 O·C 7 H 4 N 2 O 6 , are reported. The CBZ and 35DNBA molecules are packed in alternately arranged layers. Two characteristic R 2 2 (8) and R 2 2 (16) hydrogen‐bond ring motifs have been found. The supramolecular architecture, besides the network of hydrogen bonds, is also stabilized by numerous C—H…π, C=O…π, N—O…π, N—O…C and C=O…N weak intermolecular contacts involving neighbouring molecules in the crystal network. Identified interactions have been discussed in detail on the basis of a structural and energetic analysis. The latter approach, performed using the Pixel and CrystalExplorer programs, yielded additional information about the lattice energy and energetic landscape of the respective interactions in the crystal of CBZ·3DNBA with the evaluation of electrostatic, polarization, repulsion and dispersion terms.

机译：晶体结构的合成和详细描述1：1的碳碱（5 h-dibenzo [B，F]偶氮-5-甲酰胺，CBZ）的1：1个COCrystal，其中3,5-二硝基苯甲酸（35dNBA），即报告C 15 H 12 N 2 O·C 7 H 4 N 2 O 6。 CBZ和35dNBA分子以交替布置的层填充。已经发现了两个特征R 2 2（8）和R 2 2（16）氢键环基序。除了氢键网络之外的超分子架构也被许多C-H ...π，C = O ...π，N-O ...π，N-O ... C和C = O ... N弱分子触点涉及邻近的晶体网络中的分子。已经基于结构和能量分析详细讨论了鉴定的相互作用。使用像素和CrystalExplorer程序执行的后一种方法产生了关于静电，极化，排斥和分散术语的CBZ·3DNBA晶体中各个相互作用的晶格能量和能量景观的附加信息。

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《Acta crystallographica. Section C, Structural chemistry.》 |2019年第8期|共6页
作者
Pawl?dzio Sylwia; Trzybiński Damian; Wo?niak Krzysztof;
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Biological and Chemical Research Centre Department of Chemistry University of Warsaw ?wirki i;

Biological and Chemical Research Centre Department of Chemistry University of Warsaw ?wirki i;

Biological and Chemical Research Centre Department of Chemistry University of Warsaw ?wirki i;

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正文语种 eng
中图分类晶体学;
关键词
carbamazepine; cocrystal; hydrogen bonds; nitro group interactions; crystal structure; crystal engineering; energy calculations; energy frameworks;

机译：cocrystal;氢键;硝基群相互作用;晶体结构;水晶工程;能量计算;能量框架;

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1. Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5‐dinitrobenzoic acid [J] . Pawl?dzio Sylwia, Trzybiński Damian, Wo?niak Krzysztof Acta crystallographica. Section C, Structural chemistry. . 2019,第8期

机译：用3,5-二硝基苯甲酸的卡马咪Azepine的COCrystal晶体结构和能量特征
2. Molecular cocrystals of carboxylic acids. XXXII - The crystal structures of the adducts of 2-aminobenzothiazole with 3,5-dinitrobenzoic acid (adduct hydrate) and 3-aminobenzoic acid, and 2-amino-2-thiazoline with 2-aminobenzoic acid [J] . Lynch DE., Byriel KA., Kennard CHL., Australian Journal of Chemistry: A Journal for the Publication of Original Research in All Branches of Chemistry . 1998,第7期

机译：羧酸分子共晶体。 XXXII-2-氨基苯并噻唑与3,5-二硝基苯甲酸（水合物加合物）和3-氨基苯甲酸和2-氨基-2-噻唑啉与2-氨基苯甲酸的加合物的晶体结构
3. Different acid base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyI)-1H-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-N-(3,4-dimethy1-1,2-oxazol-5-y1)benzene-sulfonamide-3,5-dinitrobenzoic acid (1/1) [J] . Girisha Marisiddaiah, Yathirajan Hemmige S., Jasinski Jerry P., Acta crystallographica. Section F, Structural biology communications . 2016,第8期

机译：吡唑和异恶唑与有机酸的不同酸碱行为：盐的晶体和分子结构3-（4-氟苯酚蛋白）-1H-吡唑鎓2,4,6-三硝基苯甲酸盐和Cocrystal 4-氨基-N-（ 3,4-二甲基1-1,2-恶唑-5-Y1）苯 - 磺酰胺-3,5-二硝基苯甲酸（1/1）
4. Synthesis, crystal structure and DFT calculation of a cocrystal perchlorate energetic materials [C] . Peng Ma, Lin Zhang, Shun-guan Zhu, Seminar on New Trends in Research of Energetic Materials . 2013

机译：高氯酸盐共晶体高能材料的合成，晶体结构和DFT计算
5. Topics in Supramolecular Chemistry: Nanococrystals, Chiral Cocrystals, and Acoustic Mixing [D] . Peterson, Katherine Elizabeth. 2019

机译：超分子化学的主题：纳米晶体，手性池库和声学混合
6. Influence of Coformer Stoichiometric Ratio on Pharmaceutical Cocrystal Dissolution: Three Cocrystals of Carbamazepine/4-Aminobenzoic Acid [O] . Zi Li, Adam J. Matzger -1

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7. Different acid-base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1H-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide-3,5-dinitrobenzoic acid (1/1) [O] . Girisha M., Yathirajan H. S., Jasinski Jerry P., 2016

机译：吡唑和异恶唑与有机酸的不同酸碱行为：3-（4-氟苯基）-1H-吡唑鎓2,4,6-三硝基苯酚盐和共结晶4-氨基-N-盐的晶体和分子结构（3,4-二甲基-1,2-恶唑-5-基）苯磺酰胺-3,5-二硝基苯甲酸（1/1）
8. Analyzing carboxylic acid and amine-nitro hydrogen-bond geometry in the cocrystal of 4-aminobenzoic acid and 3,5-dinitrobenzoic acid by use of 298 K X-ray and 15 K neutron diffraction [R] . Frankenbach, G. M., Etter, M. C., Schultz, A. J., 1993

机译：利用298 K X射线和15 K中子衍射分析4-氨基苯甲酸和3,5-二硝基苯甲酸共晶中的羧酸和胺 - 硝基氢键几何结构

Crystal structure and energetic features of the cocrystal of carbamazepine with 3,5‐dinitrobenzoic acid

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