Information card for entry 4107064

Structure parameters

• Formula: C18 H19 N O3 S
• Calculated formula: C18 H19 N O3 S
• SMILES: S([C@@H](c1ccc(N(=O)=O)cc1)[C@@H](C(=O)C)C)Cc1ccccc1
• Title of publication: Diastereodivergent Asymmetric Sulfa-Michael Additions of α-Branched Enones using a Single Chiral Organic Catalyst
• Authors of publication: Xu Tian; Carlo Cassani; Yankai Liu; Antonio Moran; Atsushi Urakawa; Patrizia Galzerano; Elena Arceo; Paolo Melchiorre
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17934 - 17941
• a: 7.2884 ± 0.0002 Å
• b: 7.6804 ± 0.0003 Å
• c: 29.2456 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637.11 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No