Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe
{"title":"5,5-二氟-10-[5-(三甲基硅基)呋喃-2-基]- 5h -4 - λ4,5 - λ4-二吡咯-[1,2-c:2′,1′-f][1,3,2]二氮杂硼的晶体结构和Hirshfeld表面分析。","authors":"Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe","doi":"10.1107/S2056989025004888","DOIUrl":null,"url":null,"abstract":"<div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond. In the crystal, molecules are connected by C—H⋯π and π–π interactions, forming ribbons along the <em>a</em>-axis direction.</div></div><div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is consolidated by an intramolecular C—H⋯O hydrogen bond, forming an <em>S</em>(6) motif. In the crystal, pairs of molecules are connected by C—H⋯π and π–π interactions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π–π interactions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the <em>a</em>-axis direction. As a result, the van der Waals interactions between the ribbons provide crystal cohesion. Hirshfeld surface analysis indicates that H⋯H (48.6%), F⋯H/H⋯F (19.8%) and C⋯H/H⋯C (19.0%) interactions make the most significant contributions to the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 7","pages":"Pages 582-586"},"PeriodicalIF":0.6000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure and Hirshfeld surface analysis of 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4λ4,5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine\",\"authors\":\"Dmitriy M. Shchevnikov , Alexandra G. Kutasevich , Victor N. Khrustalev , Narmina A. Guliyeva , Khudayar I. Hasanov , Mehmet Akkurt , Gizachew Mulugeta Manahelohe\",\"doi\":\"10.1107/S2056989025004888\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond. In the crystal, molecules are connected by C—H⋯π and π–π interactions, forming ribbons along the <em>a</em>-axis direction.</div></div><div><div>In the title compound, C<sub>16</sub>H<sub>17</sub>BF<sub>2</sub>N<sub>2</sub>OSi, the molecular conformation is consolidated by an intramolecular C—H⋯O hydrogen bond, forming an <em>S</em>(6) motif. In the crystal, pairs of molecules are connected by C—H⋯π and π–π interactions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π–π interactions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the <em>a</em>-axis direction. As a result, the van der Waals interactions between the ribbons provide crystal cohesion. Hirshfeld surface analysis indicates that H⋯H (48.6%), F⋯H/H⋯F (19.8%) and C⋯H/H⋯C (19.0%) interactions make the most significant contributions to the crystal packing.</div></div>\",\"PeriodicalId\":7367,\"journal\":{\"name\":\"Acta Crystallographica Section E: Crystallographic Communications\",\"volume\":\"81 7\",\"pages\":\"Pages 582-586\"},\"PeriodicalIF\":0.6000,\"publicationDate\":\"2025-07-01\",\"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/S2056989025001203\",\"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/S2056989025001203","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 5,5-difluoro-10-[5-(trimethylsilyl)furan-2-yl]-5H-4λ4,5λ4-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinine
In the title compound, C16H17BF2N2OSi, the molecular conformation is stabilized by an intramolecular C—H⋯O hydrogen bond. In the crystal, molecules are connected by C—H⋯π and π–π interactions, forming ribbons along the a-axis direction.
In the title compound, C16H17BF2N2OSi, the molecular conformation is consolidated by an intramolecular C—H⋯O hydrogen bond, forming an S(6) motif. In the crystal, pairs of molecules are connected by C—H⋯π and π–π interactions [centroid-to-centroid distance = 3.6155 (8) Å] between the furan rings. These dimers are linked by π–π interactions [centroid-to-centroid distance = 3.4041 (9) Å] between similar five-membered rings of the twelve-membered ring system, forming ribbons along the a-axis direction. As a result, the van der Waals interactions between the ribbons provide crystal cohesion. Hirshfeld surface analysis indicates that H⋯H (48.6%), F⋯H/H⋯F (19.8%) and C⋯H/H⋯C (19.0%) interactions make the most significant contributions to the crystal packing.
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.