Information card for entry 4035256

Structure parameters

• Formula: C10 H11 N O3 S
• Calculated formula: C10 H11 N O3 S
• SMILES: S1(=O)(=O)O[C@H]2CCN1[C@@H]2c1ccccc1
• Title of publication: DBU-Promoted Dynamic Kinetic Resolution in Rh-Catalyzed Asymmetric Transfer Hydrogenation of 5-Alkyl Cyclic Sulfamidate Imines: Stereoselective Synthesis of Functionalized 1,2-Amino Alcohols.
• Authors of publication: Kim, Hyeong Rae; Achary, Raghavendra; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11987 - 11999
• a: 5.8934 ± 0.0001 Å
• b: 9.8741 ± 0.0002 Å
• c: 17.8348 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1037.84 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0388
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No