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 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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2025-07-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | https://journals.iucr.org/paper?S2056989025004888 |
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| author | Dmitriy M. Shchevnikov Alexandra G. Kutasevich Victor N. Khrustalev Narmina A. Guliyeva Khudayar I. Hasanov Mehmet Akkurt Gizachew Mulugeta Manahelohe |
| author_facet | Dmitriy M. Shchevnikov Alexandra G. Kutasevich Victor N. Khrustalev Narmina A. Guliyeva Khudayar I. Hasanov Mehmet Akkurt Gizachew Mulugeta Manahelohe |
| author_sort | Dmitriy M. Shchevnikov |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-9a64275ffb554e009289d0d455561fa7 |
| institution | Matheson Library |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-9a64275ffb554e009289d0d455561fa72025-07-07T07:54:06ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-07-0181758258610.1107/S2056989025004888vm2314Crystal 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]diazaborinineDmitriy M. Shchevnikov0Alexandra G. Kutasevich1Victor N. Khrustalev2Narmina A. Guliyeva3Khudayar I. Hasanov4Mehmet Akkurt5Gizachew Mulugeta Manahelohe6RUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian FederationRUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian FederationRUDN University, 6 Miklukho-Maklaya St., Moscow 117198, Russian FederationDepartment of Chemical Engineering, Baku Engineering University, Hasan Aliyev, str. 120, Baku, Absheron AZ0101, AzerbaijanAzerbaijan Medical University, Scientific Research Centre (SRC), A. Kasumzade St. 14. AZ 1022, Baku, AzerbaijanDepartment of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, TürkiyeDepartment of Chemistry, University of Gondar, PO Box 196, Gondar, EthiopiaIn 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.https://journals.iucr.org/paper?S2056989025004888crystal structurec—h...π interactionsπ–π interactionshirshfeld surface analysis |
| spellingShingle | Dmitriy M. Shchevnikov Alexandra G. Kutasevich Victor N. Khrustalev Narmina A. Guliyeva Khudayar I. Hasanov Mehmet Akkurt Gizachew Mulugeta Manahelohe 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 Acta Crystallographica Section E: Crystallographic Communications crystal structure c—h...π interactions π–π interactions hirshfeld surface analysis |
| 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 |
| title_full | 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 |
| title_fullStr | 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 |
| title_full_unstemmed | 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 |
| title_short | 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 |
| title_sort | 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 |
| topic | crystal structure c—h...π interactions π–π interactions hirshfeld surface analysis |
| url | https://journals.iucr.org/paper?S2056989025004888 |
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