Information card for entry 4026207

Structure parameters

• Formula: C16 H27 Cl N2 O S
• Calculated formula: C16 H27 Cl N2 O S
• SMILES: S(N[C@@H](c1c(NC)ccc(Cl)c1)C(C)(C)C)(=O)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: 10.2036 ± 0.0004 Å
• b: 8.6192 ± 0.0003 Å
• c: 10.5131 ± 0.0006 Å
• α: 90°
• β: 101.707 ± 0.0016°
• γ: 90°
• Cell volume: 905.36 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes