Information card for entry 7129185

Structure parameters

• Formula: C21 H25 Cl N2 O3 S
• Calculated formula: C21 H25 Cl N2 O3 S
• SMILES: S(=O)(=O)(N1CCC(=O)[C@@H]1[C@H](Nc1cc(Cl)ccc1)c1ccccc1)C(C)(C)C
• Title of publication: An asymmetric oxidative cyclization/Mannich-type addition cascade reaction for direct access to chiral pyrrolidin-3-ones
• Authors of publication: Zhou, Su; Xie, Xiongda; Xu, Xinxin; Dong, Shanliang; Hu, Wenhao; Xu, Xinfang
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 7.1972 ± 0.0002 Å
• b: 13.8507 ± 0.0002 Å
• c: 11.1349 ± 0.0002 Å
• α: 90°
• β: 108.671 ± 0.002°
• γ: 90°
• Cell volume: 1051.58 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0349
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No