Information card for entry 1513545

Structure parameters

• Formula: C18 H28 Br N O4 S
• Calculated formula: C18 H28 Br N O4 S
• SMILES: Brc1ccc([C@H](NS(C(C)(C)C)=O)[C@](O)(C)C(=O)OC(C)(C)C)cc1
• Title of publication: Efficient synthesis of α-quaternary α-hydroxy-β-amino esters via silyl glyoxylate-mediated three-component reactions.
• Authors of publication: Jiang, Jiu-Long; Yao, Ming; Lu, Chong-Dao
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 318 - 321
• a: 5.8785 ± 0.0017 Å
• b: 18.843 ± 0.005 Å
• c: 9.875 ± 0.003 Å
• α: 90°
• β: 95.496 ± 0.014°
• γ: 90°
• Cell volume: 1088.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No