Information card for entry 4032215

Structure parameters

• Formula: C20 H21 N O5 S
• Calculated formula: C20 H21 N O5 S
• SMILES: S(=O)(=O)(N1CC[C@H]([C@@]2(C1=O)CCCC2=O)c1occc1)c1ccc(C)cc1
• Title of publication: Control of Activation Mode To Achieve Diastereodivergence in Asymmetric Syntheses of Chiral Spiropiperidinone Derivatives.
• Authors of publication: Li, Xiang; Huang, Wei; Liu, Yan-Qing; Kang, Jing-Wen; Xia, Dan; He, Gu; Peng, Cheng; Han, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 397 - 406
• a: 7.2594 ± 0.0003 Å
• b: 10.1015 ± 0.0004 Å
• c: 26.4392 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1938.81 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No