Information card for entry 4127664

Structure parameters

• Formula: C15 H19 N O3 S
• Calculated formula: C15 H19 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](C1)CCC(=O)C2)c1ccc(C)cc1
• Title of publication: Kinetic Resolution via Rh-Catalyzed C-C Activation of Cyclobutanones at Room Temperature.
• Authors of publication: Deng, Lin; Fu, Yue; Lee, Siu Yin; Wang, Chengpeng; Liu, Peng; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16260 - 16265
• a: 8.6148 ± 0.0002 Å
• b: 14.8424 ± 0.0004 Å
• c: 10.8526 ± 0.0003 Å
• α: 90°
• β: 95.383 ± 0.001°
• γ: 90°
• Cell volume: 1381.54 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No