Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol

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Guseynova S. N., Samigullina A. I., Demir C. B., Dege N., Sepay N., Zangrando E., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.81, ss.444-452, 2025 (ESCI)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 81
• Basım Tarihi: 2025
• Doi Numarası: 10.1107/s2056989025002154
• Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
• Sayfa Sayıları: ss.444-452
• Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The title molecule, C13H17Cl2FO3, crystallizes in the orthorhombic space group P2(1)2(1)2(1) with one molecule in the asymmetric unit. The skeleton of the molecule exhibits an anti conformation with a C-C-C-C(Ph) torsion angle of -174.97 (18)degrees. The species are weakly hydrogen bonded to form a polymeric chain elongated in the direction of the b axis. This interaction is realised by the hydroxyl group with an ether O atom of a symmetry-related species [O-H center dot center dot center dot O hydrogen-bond distance of 2.975 (2) angstrom]. No pi-stacking interaction involving the fluorobenzyl moiety is detected in the crystal structure. Hirshfeld surface analysis, confirming the O-H center dot center dot center dot O donor-acceptor interactions, indicates that the most important contributions to the surface contacts are H center dot center dot center dot H (47.0%), Cl center dot center dot center dot H (19.5%), C center dot center dot center dot H (12.1%) and F center dot center dot center dot H (10.7%).