Information card for entry 4024485

Structure parameters

• Formula: C23 H21 N O3
• Calculated formula: C23 H21 N O3
• SMILES: N(=O)(=O)c1ccc(C(OCc2ccccc2)/C=C/c2ccc(cc2)C)cc1
• 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: 6.059 ± 0.012 Å
• b: 8.79 ± 0.02 Å
• c: 19.21 ± 0.04 Å
• α: 84.05 ± 0.05°
• β: 89.73 ± 0.07°
• γ: 78.43 ± 0.04°
• Cell volume: 996 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2239
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No