Information card for entry 4025337

Structure parameters

• Formula: C18 H21 N O2 S
• Calculated formula: C18 H21 N O2 S
• SMILES: S(\N=C(c1ccccc1)/c1ccccc1OC)(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: 10.7047 ± 0.0003 Å
• b: 10.7252 ± 0.0002 Å
• c: 14.7684 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.56 ± 0.08 ų
• Cell temperature: 188 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: 0.0697
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes