Information card for entry 2023484

Structure parameters

• Chemical name: 2,2-Dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol
• Formula: C13 H17 Cl2 F O3
• Calculated formula: C13 H17 Cl2 F O3
• SMILES: ClC(Cl)(C(OCC)OCC)[C@H](O)c1ccc(F)cc1
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-di-chloro-3,3-dieth-oxy-1-(4-fluoro-phen-yl)propan-1-ol.
• Authors of publication: Guseynova, Saadet N.; Samigullina, Aida I.; Demir, Cemile Baydere; Dege, Necmi; Sepay, Nayim; Zangrando, Ennio; Hasanov, Khudayar I.; Belay, Alebel N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 444 - 447
• a: 10.5608 ± 0.0003 Å
• b: 10.8048 ± 0.0003 Å
• c: 12.8872 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.52 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No