Information card for entry 7130515

Structure parameters

• Formula: C88 H76 N4 O12 S4
• Calculated formula: C88 H76 N4 O12 S4
• Title of publication: Asymmetric organocatalytic sulfenylation for the construction of a diheteroatom-bearing tetrasubstituted carbon centre
• Authors of publication: Tan, Qingfa; Chen, Qianping; Zhu, Zitong; Liu, Xiaohua
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 11.3514 ± 0.0003 Å
• b: 13.3056 ± 0.0004 Å
• c: 14.4521 ± 0.0004 Å
• α: 72.846 ± 0.002°
• β: 79.748 ± 0.002°
• γ: 68.951 ± 0.002°
• Cell volume: 1940.17 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No