Information card for entry 4025342

Structure parameters

• Formula: C22 H25 Cl N2 O S
• Calculated formula: C22 H25 Cl N2 O S
• SMILES: S(N[C@H](c1c2ccccc2ccc1)c1cc(Cl)ccc1NC)(=O)C(C)(C)C
• 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: 8.7649 ± 0.0002 Å
• b: 13.6787 ± 0.0004 Å
• c: 9.6973 ± 0.0003 Å
• α: 90°
• β: 113.149 ± 0.0012°
• γ: 90°
• Cell volume: 1069.02 ± 0.05 ų
• Cell temperature: 173 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: 0.0405
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes