Information card for entry 4032629

Structure parameters

• Formula: C14 H20 Br N O2 S
• Calculated formula: C14 H20 Br N O2 S
• SMILES: [C@@H](c1ccc(Br)cc1)(CC(=O)C)NS(=O)C(C)(C)C
• Title of publication: Stereoselective Coupling of N-tert-Butanesulfinyl Aldimines and β-Keto Acids: Access to β-Amino Ketones.
• Authors of publication: Lahosa, Alejandro; Soler, Tatiana; Arrieta, Ana; Cossio, Fernando P.; Foubelo, Francisco; Yus, Miguel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 5.8786 ± 0.0008 Å
• b: 15.347 ± 0.002 Å
• c: 17.938 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1618.3 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0407
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No