Information card for entry 7155153

Structure parameters

• Chemical name: (S)-tert-butyl 2-oxo-5-((R)-3-oxo-1-phenyl-3-(pyridin-2-yl)propyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
• Formula: C21 H22 N2 O4 S
• Calculated formula: C21 H22 N2 O4 S
• Title of publication: Enantioselective synthesis of chiral α,β-unsaturated γ-substituted butyrolactams by organocatalyzed direct asymmetric vinylogous Michael addition of α,β-unsaturated γ-butyrolactam to 2-enoylpyridines.
• Authors of publication: Wang, Zhen-Hua; Wu, Zhi-Jun; Yue, Deng-Feng; You, Yong; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 6568 - 6576
• a: 8.291 ± 0.005 Å
• b: 10.918 ± 0.005 Å
• c: 22.462 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2033.3 ± 1.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No