Information card for entry 4025343

Structure parameters

• Formula: C17 H21 Cl N2 O S
• Calculated formula: C17 H21 Cl N2 O S
• SMILES: S(=O)(C(C)(C)C)N[C@H](c1ccccc1)c1cc(Cl)ccc1N
• 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: 9.5514 ± 0.0003 Å
• b: 11.4813 ± 0.0003 Å
• c: 16.0868 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1764.12 ± 0.1 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.369
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections: 2.035
• Goodness-of-fit parameter for significantly intense reflections: 1.785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.782
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes