Information card for entry 1554957

Structure parameters

• Formula: C27 H22 Cl N O5 S
• Calculated formula: C27 H22 Cl N O5 S
• SMILES: Clc1cc([C@@H](c2oc3c(c2NS(=O)(=O)c2ccc(C)cc2)cccc3)[C@]2(OC(=O)C=C2)C)ccc1
• 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: 10.1603 ± 0.0005 Å
• b: 10.173 ± 0.0004 Å
• c: 23.5179 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2430.83 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 K
• Number of distinct elements: 6
• 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: 0.03
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No