Information card for entry 1519414

Structure parameters

• Formula: C12 H8 Br Cl O3
• Calculated formula: C12 H8 Br Cl O3
• SMILES: Brc1ccc2[C@@](Cl)(C(=O)C=Cc2c1)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: 7.45 ± 0.0009 Å
• b: 7.796 ± 0.0009 Å
• c: 21.193 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1230.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No