Information card for entry 1519413

Structure parameters

• Formula: C12 H9 Cl O3
• Calculated formula: C12 H9 Cl O3
• SMILES: Cl[C@]1(C(=O)c2c(cccc2)C=C1)C(=O)OC
• Title of publication: Organocatalytic asymmetric chlorinative dearomatization of naphthols
• Authors of publication: Yin, Qin; Wang, Shou-Guo; Liang, Xiao-Wei; Gao, De-Wei; Zheng, Jun; You, Shu-Li
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4179
• a: 9.632 ± 0.002 Å
• b: 9.726 ± 0.002 Å
• c: 11.729 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.8 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No