Information card for entry 7156661

Structure parameters

• Formula: C96 H88 O16 S4
• Calculated formula: C96 H88 O16 S4
• Title of publication: Kinetic resolution of β-ketoesters with quaternary stereocenters via a carbene-catalyzed benzoin reaction.
• Authors of publication: Zehra, Syeda Tazeen; Zhang, Guoxiang; Yang, Shuang; Fang, Xinqiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 2169 - 2173
• a: 6.7899 ± 0.0004 Å
• b: 16.6281 ± 0.0011 Å
• c: 18.1779 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No