Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Huseyn M. Mamedov , Alebel N. Belay , Jamshid Ashurov , Ibrahim G. Mamedov
{"title":"甲基6-氨基-5-氰基-2-(2-甲基-氧-2-氧-基)-4-(4-硝基-苯基)-4- h -吡喃-3-羧酸酯的晶体结构和Hirshfeld表面分析、分子间相互作用能和能量框架","authors":"Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Huseyn M. Mamedov , Alebel N. Belay , Jamshid Ashurov , Ibrahim G. Mamedov","doi":"10.1107/S2056989025001276","DOIUrl":null,"url":null,"abstract":"<div><div>The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div><div><div>The title compound, C<sub>17</sub>H<sub>15</sub>N<sub>3</sub>O<sub>7</sub>, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs. These dimers are linked through N—H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) interactions. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 4","pages":"Pages 296-302"},"PeriodicalIF":0.5000,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analyses, intermolecular interaction energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4H-pyran-3-carboxylate\",\"authors\":\"Farid N. Naghiyev , Tuncer Hökelek , Victor N. Khrustalev , Huseyn M. Mamedov , Alebel N. Belay , Jamshid Ashurov , Ibrahim G. Mamedov\",\"doi\":\"10.1107/S2056989025001276\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div><div><div>The title compound, C<sub>17</sub>H<sub>15</sub>N<sub>3</sub>O<sub>7</sub>, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming <em>R</em><sup>2</sup><sub>2</sub>(12) ring motifs. These dimers are linked through N—H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) interactions. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 4\",\"pages\":\"Pages 296-302\"},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2025-04-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/org/science/article/pii/S2056989025000556\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Crystallographica Section E: Crystallographic Communications","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/org/science/article/pii/S2056989025000556","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Crystal structure and Hirshfeld surface analyses, intermolecular interaction energies and energy frameworks of methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
The title compound contains pyran and phenyl rings, with the pyran ring in a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming R22(12) ring motifs, which are linked by N—H⋯O hydrogen bonds into a three-dimensional architecture. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.
The title compound, C17H15N3O7, contains pyran and phenyl rings, with the pyran ring exhibiting a flattened-boat conformation. In the crystal, intermolecular N—H⋯N hydrogen bonds link the molecules into centrosymmetric dimers, forming R22(12) ring motifs. These dimers are linked through N—H⋯O hydrogen bonds into a three-dimensional architecture. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (29.7%), H⋯H (28.7%), H⋯C/C⋯H (16.0%) and H⋯N/N⋯H (12.9%) interactions. In addition to van der Waals interactions and N—H⋯N and N—H⋯O hydrogen bonds, halogen bonds, tetrel bonds and pnictogen bonds also play an important role in the cohesion of the crystal structure.
期刊介绍:
Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.