Information card for entry 4025341

Structure parameters

• Formula: C22 H25 Cl N2 O S
• Calculated formula: C22 H25 Cl N2 O S
• SMILES: Clc1cc(c(NC)cc1)[C@@H](c1cc2c(cc1)cccc2)NS(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: 5.8283 ± 0.0003 Å
• b: 15.6113 ± 0.0009 Å
• c: 11.4393 ± 0.0008 Å
• α: 90°
• β: 98.277 ± 0.003°
• γ: 90°
• Cell volume: 1029.99 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1338
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes