Information card for entry 1515246

Structure parameters

• Formula: C15 H15 N O3 S
• Calculated formula: C15 H15 N O3 S
• SMILES: S([C@@H](c1ccccc1)CN(=O)=O)c1ccc(OC)cc1
• Title of publication: Chiral ionic Brønsted acid‒achiral Brønsted base synergistic catalysis for asymmetric sulfa-Michael addition to nitroolefins
• Authors of publication: Uraguchi, Daisuke; Kinoshita, Natsuko; Nakashima, Daisuke; Ooi, Takashi
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3161
• a: 5.4774 ± 0.0013 Å
• b: 10.39 ± 0.002 Å
• c: 25.084 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.5 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No