Information card for entry 1554958

Structure parameters

• Formula: C27 H23 N O5 S
• Calculated formula: C27 H23 N O5 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@](OC(=O)C2)([C@@H](c2ccccc2)c2oc3ccccc3c12)C)c1ccc(C)cc1
• Title of publication: Organocatalytic enantioselective direct vinylogous Michael addition of γ-substituted deconjugate butenolides to azadienes
• Authors of publication: Lin, Wei; Lin, Xiao; Cheng, Yuyu; Chang, Xiaoyong; Zhou, San; Li, Pengfei; Li, Wenjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2452
• a: 10.0757 ± 0.0011 Å
• b: 10.4448 ± 0.0009 Å
• c: 10.8094 ± 0.0012 Å
• α: 90°
• β: 92.786 ± 0.003°
• γ: 90°
• Cell volume: 1136.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0293
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No