Information card for entry 4519250

Structure parameters

• Formula: C13 H18 N2 O5 S
• Calculated formula: C13 H18 N2 O5 S
• Title of publication: Monocationic Cinchoninium Catalyzed Asymmetric Oxohydroxylation of Enoates
• Authors of publication: Li, Shuangqing; Wang, Shuangshuang; Li, Juan; Qi, Yue; Wang, Chao; Zong, Lili; Tan, Choon-Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 15141 - 15148
• a: 15.2089 ± 0.0014 Å
• b: 6.4415 ± 0.0005 Å
• c: 15.8188 ± 0.0013 Å
• α: 90°
• β: 103.255 ± 0.009°
• γ: 90°
• Cell volume: 1508.5 ± 0.2 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0742
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No