Information card for entry 1547568

Structure parameters

• Formula: C15 H13 Cl O
• Calculated formula: C15 H13 Cl O
• SMILES: Clc1ccc2c(OC[C@@H](C2)c2ccccc2)c1
• Title of publication: Iridium-Catalyzed Asymmetric Hydrogenation of 2H-Chromenes: A Highly Enantioselective Approach to Isoflavan Derivatives.
• Authors of publication: Xia, Jingzhao; Nie, Yu; Yang, Guoqiang; Liu, Yangang; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4884 - 4887
• a: 5.7624 ± 0.0001 Å
• b: 22.9736 ± 0.0006 Å
• c: 9.5587 ± 0.0002 Å
• α: 90°
• β: 106.003 ± 0.001°
• γ: 90°
• Cell volume: 1216.37 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.661
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No