Information card for entry 7152592

Structure parameters

• Formula: C11 H12 Br N O3 S
• Calculated formula: C11 H12 Br N O3 S
• SMILES: Brc1ccc(cc1)[C@H](SC(=O)C)[C@H](N(=O)=O)C
• Title of publication: Squaramide-catalysed enantio- and diastereoselective sulfa-Michael addition of thioacetic acid to α,β-disubstituted nitroalkenes.
• Authors of publication: Yang, Wen; Du, Da-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 34
• Pages of publication: 6876 - 6884
• a: 5.276 ± 0.0012 Å
• b: 14.278 ± 0.003 Å
• c: 17.698 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.2 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.0477
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0263
• Weighted residual factors for all reflections included in the refinement: 0.0278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No