Information card for entry 7106143

Structure parameters

• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: [C@@H]1([C@H](OS(=O)(=O)N1)c1ccccc1)c1ccccc1
• Title of publication: Dynamic Kinetic Resolution in the Stereoselective Synthesis of 4,5-Diaryl Cyclic Sulfamidates by Using Chiral Rhodium-Catalyzed Asymmetric Transfer Hydrogenation
• Authors of publication: Juae Han; Soyeong Kang; Hyeon-Kyu Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4004
• a: 5.7219 ± 0.0001 Å
• b: 14.5983 ± 0.0004 Å
• c: 15.3184 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1279.55 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No