Information card for entry 4106243

Structure parameters

• Formula: C14 H13 Br O2 S2
• Calculated formula: C14 H13 Br O2 S2
• Title of publication: Organocatalytic Asymmetric Halogenation/Semipinacol Rearrangement: Highly Efficient Synthesis of Chiral α-Oxa-Quaternary β-Haloketones
• Authors of publication: Zhi-Min Chen; Qing-Wei Zhang; Zhi-Hua Chen; Hui Li; Yong-Qiang Tu; Fu-Min Zhang; Jin-Miao Tian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8818 - 8821
• a: 6.66 ± 0.002 Å
• b: 13.081 ± 0.005 Å
• c: 8.454 ± 0.003 Å
• α: 90°
• β: 96.275 ± 0.004°
• γ: 90°
• Cell volume: 732.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0648
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No