Information card for entry 4026201

Structure parameters

• Formula: C13 H20 N2 O S
• Calculated formula: C13 H20 N2 O S
• SMILES: S(=O)(/N=C(/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: 7.6755 ± 0.0002 Å
• b: 10.2448 ± 0.0003 Å
• c: 17.465 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.34 ± 0.07 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: 0.0609
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes