H. C. Devarajegowda , B. S. Palakshamurthy , H. Anil Kumar , H. T. Srinivasa , M. Harish Kumar
{"title":"4-溴-2-氯-苯基(E)-3-[4-(十一烷基氧基)苯基]丙烯酸酯的晶体结构和Hirshfeld表面分析。","authors":"H. C. Devarajegowda , B. S. Palakshamurthy , H. Anil Kumar , H. T. Srinivasa , M. Harish Kumar","doi":"10.1107/S2056989025007078","DOIUrl":null,"url":null,"abstract":"<div><div>The title was synthesized by an acid–phenol coupling reaction. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with <em>R</em><sup>2</sup><sub>2</sub>(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions.</div></div><div><div>In the title compound, C<sub>26</sub>H<sub>32</sub>BrClO<sub>3</sub>, the dihedral angle between the 4-bromo-2-chlorophenyl ring and the aromatic ring of (alkyloxy)phenyl moiety is found to be 77.21 (2)°. The torsion angle associated with the ester moiety is 173.2 (2)° which is <em>anti-periplanar</em>. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with <em>R</em><sup>2</sup><sub>2</sub>(10) motifs. The molecular structure is associated with an inversion centre and connected through two symmetrical C—H⋯O interactions, forming <em>R</em><sup>2</sup><sub>2</sub>(10) inversion dimer motif. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions. Hirshfeld surface analysis showed that the most significant contributions are from H⋯H (54.0%), C⋯H/H⋯C (15.2%), Br⋯H/H⋯Br (10.9%), O⋯H/H⋯O (7.8%) and Cl⋯H/H⋯Cl (2.6%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 836-839"},"PeriodicalIF":0.6000,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chlorophenyl (E)-3-[4-(undecyloxy)phenyl]acrylate\",\"authors\":\"H. C. Devarajegowda , B. S. Palakshamurthy , H. Anil Kumar , H. T. Srinivasa , M. Harish Kumar\",\"doi\":\"10.1107/S2056989025007078\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The title was synthesized by an acid–phenol coupling reaction. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with <em>R</em><sup>2</sup><sub>2</sub>(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions.</div></div><div><div>In the title compound, C<sub>26</sub>H<sub>32</sub>BrClO<sub>3</sub>, the dihedral angle between the 4-bromo-2-chlorophenyl ring and the aromatic ring of (alkyloxy)phenyl moiety is found to be 77.21 (2)°. The torsion angle associated with the ester moiety is 173.2 (2)° which is <em>anti-periplanar</em>. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with <em>R</em><sup>2</sup><sub>2</sub>(10) motifs. The molecular structure is associated with an inversion centre and connected through two symmetrical C—H⋯O interactions, forming <em>R</em><sup>2</sup><sub>2</sub>(10) inversion dimer motif. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions. Hirshfeld surface analysis showed that the most significant contributions are from H⋯H (54.0%), C⋯H/H⋯C (15.2%), Br⋯H/H⋯Br (10.9%), O⋯H/H⋯O (7.8%) and Cl⋯H/H⋯Cl (2.6%) contacts.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 9\",\"pages\":\"Pages 836-839\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-09-01\",\"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/S2056989025001653\",\"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/S2056989025001653","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 analysis of 4-bromo-2-chlorophenyl (E)-3-[4-(undecyloxy)phenyl]acrylate
The title was synthesized by an acid–phenol coupling reaction. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with R22(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions.
In the title compound, C26H32BrClO3, the dihedral angle between the 4-bromo-2-chlorophenyl ring and the aromatic ring of (alkyloxy)phenyl moiety is found to be 77.21 (2)°. The torsion angle associated with the ester moiety is 173.2 (2)° which is anti-periplanar. In the crystal, intermolecular C—H⋯O hydrogen bonding links the molecules into cyclic hydrogen-bonded inversion dimers with R22(10) motifs. The molecular structure is associated with an inversion centre and connected through two symmetrical C—H⋯O interactions, forming R22(10) inversion dimer motif. The packing is further consolidated by C—H⋯π and C—Cl⋯π interactions. Hirshfeld surface analysis showed that the most significant contributions are from H⋯H (54.0%), C⋯H/H⋯C (15.2%), Br⋯H/H⋯Br (10.9%), O⋯H/H⋯O (7.8%) and Cl⋯H/H⋯Cl (2.6%) contacts.
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.