Information card for entry 4025346

Structure parameters

• Formula: C17 H20 Br N O S
• Calculated formula: C17 H20 Br N O S
• SMILES: Brc1ccccc1[C@@H](NS(=O)C(C)(C)C)c1ccccc1
• Title of publication: Asymmetric Synthesis of 1,3-Diamines by Diastereoselective Reduction of Enantiopure N-tert-Butanesulfinylketimines: Unusual Directing Effects of the ortho-Substituent
• Authors of publication: Marina Martjuga; Dmitry Shabashov; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2357 - 2368
• a: 9.3092 ± 0.0008 Å
• b: 12.0749 ± 0.0011 Å
• c: 14.8431 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1668.5 ± 0.3 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No