Information card for entry 1520022

Structure parameters

• Formula: C12 H13 Cl O2
• Calculated formula: C12 H13 Cl O2
• SMILES: Clc1ccc([C@H](O)[C@@H]2C(=O)CCC2)cc1
• Title of publication: Chiral Brønsted Acid as a True Catalyst: Asymmetric Mukaiyama Aldol and Hosomi-Sakurai Allylation Reactions.
• Authors of publication: Sai, Masahiro; Yamamoto, Hisashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 22
• Pages of publication: 7091 - 7094
• a: 5.8119 ± 0.0015 Å
• b: 10.51 ± 0.003 Å
• c: 18.411 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No