Information card for entry 7160701

Structure parameters

• Formula: C18 H21 F3 O2
• Calculated formula: C18 H21 F3 O2
• Title of publication: Facile access to multi-substituted trifluoromethyl alkenes <i>via</i> dehydroxyfluorination of 3,3-difluoroallyl alcohols.
• Authors of publication: Li, Zhi-Qiang; Wang, Zaixin; Wang, Cheng-Qiang; Zhang, Jian; Feng, Chao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 36
• Pages of publication: 8325 - 8331
• a: 6.0625 ± 0.0005 Å
• b: 11.513 ± 0.001 Å
• c: 24.143 ± 0.002 Å
• α: 90°
• β: 93.21 ± 0.008°
• γ: 90°
• Cell volume: 1682.5 ± 0.2 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No