Information card for entry 4128940

Structure parameters

• Formula: C11 H14 Cl N O2
• Calculated formula: C11 H14 Cl N O2
• SMILES: Clc1ccc([C@@H](O)[C@H](C(=O)NC)C)cc1
• Title of publication: Stereodivergent Synthesis through Catalytic Asymmetric Reversed Hydroboration.
• Authors of publication: Gao, Tao-Tao; Zhang, Wen-Wen; Sun, Xin; Lu, Hou-Xiang; Li, Bi-Jie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4670 - 4677
• a: 10.848 ± 0.0004 Å
• b: 4.7553 ± 0.0002 Å
• c: 11.5172 ± 0.0005 Å
• α: 90°
• β: 111.111 ± 0.004°
• γ: 90°
• Cell volume: 554.25 ± 0.04 ų
• Cell temperature: 99.99 ± 0.16 K
• Ambient diffraction temperature: 99.99 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No