Information card for entry 7120216

Structure parameters

• Formula: C11 H12 O S
• Calculated formula: C11 H12 O S
• SMILES: S1c2c(cc(cc2)C)C(=O)C[C@@H]1C
• Title of publication: A Highly Enantioselective Access to Chiral Chromanones and Thiochromanones by Copper-Catalyzed Asymmetric Conjugated Reduction of Chromones and Thiochromones
• Authors of publication: Xiong, Donglu; Zhou, Wenxi; Lu, Zhiwu; Zeng, Suping; Wang, Jun
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.9966 ± 0.0004 Å
• b: 10.5907 ± 0.0006 Å
• c: 11.7348 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 993.82 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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 all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No