Information card for entry 4024486

Structure parameters

• Formula: C17 H18
• Calculated formula: C17 H18
• SMILES: C(=C/Cc1ccc(cc1)C)\c1ccc(cc1)C
• Title of publication: FeCl3.6H2O Catalyzed Disproportionation of Allylic Alcohols and Selective Allylic Reduction of Allylic Alcohols and Their Derivatives with Benzyl Alcohol
• Authors of publication: Jialiang Wang; Wen Huang; Zhengxing Zhang; Xu Xiang; Ruiting Liu; Xigeng Zhou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3299 - 3304
• a: 15.221 ± 0.0018 Å
• b: 14.4204 ± 0.0017 Å
• c: 5.9497 ± 0.0007 Å
• α: 90°
• β: 101.27°
• γ: 90°
• Cell volume: 1280.7 ± 0.3 ų
• Cell temperature: 278 ± 2 K
• Ambient diffraction temperature: 278 ± 2 K
• Number of distinct elements: 2
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No