Information card for entry 4133656

Structure parameters

• Formula: C16 H13 Cl O2
• Calculated formula: C16 H13 Cl O2
• SMILES: Clc1ccc(C(=O)/C=C/[C@H](O)c2ccccc2)cc1
• Title of publication: Kinetic Resolution of Allylic Alcohol with Chiral BINOL-Based Alkoxides: A Combination of Experimental and Theoretical Studies.
• Authors of publication: Liu, Yidong; Liu, Song; Li, Dongmei; Zhang, Nan; Peng, Lei; Ao, Jun; Song, Choong Eui; Lan, Yu; Yan, Hailong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 1150 - 1159
• a: 6.5896 ± 0.0003 Å
• b: 9.7473 ± 0.0005 Å
• c: 12.2249 ± 0.0008 Å
• α: 68.974 ± 0.006°
• β: 75.048 ± 0.005°
• γ: 71.536 ± 0.005°
• Cell volume: 685.9 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No