Information card for entry 4026206

Structure parameters

• Formula: C13 H22 N2 O S
• Calculated formula: C13 H22 N2 O S
• SMILES: S(=O)(N[C@@H](c1ccccc1NC)C)C(C)(C)C
• Title of publication: Asymmetric Synthesis of 1,3-Diamines. II: Diastereoselective Reduction of Atropisomeric N-tert-Butanesulfinylketimines
• Authors of publication: Marina Martjuga; Sergey Belyakov; Edvards Liepinsh; Edgars Suna
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2635 - 2647
• a: 8.7773 ± 0.0003 Å
• b: 11.8656 ± 0.0005 Å
• c: 14.594 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.93 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0874
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes