Information card for entry 4025345

Structure parameters

• Formula: C18 H23 N O2 S
• Calculated formula: C18 H23 N O2 S
• SMILES: S(N[C@@H](c1ccccc1)c1c(OC)cccc1)(C(C)(C)C)=O
• 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: 9.5631 ± 0.0003 Å
• b: 9.6026 ± 0.0003 Å
• c: 18.5489 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1703.36 ± 0.1 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: 0.0832
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes