Information card for entry 4037003

Structure parameters

• Formula: C30 H41 N3 O7 S
• Calculated formula: C30 H41 N3 O7 S
• SMILES: S(/N=C(/OC)[C@@H]([C@H]1N(N(C(=O)[C@@H]1C(=O)OC)Cc1ccc(OC)cc1)Cc1ccc(OC)cc1)CC)(C(C)(C)C)=O
• Title of publication: Asymmetric Michael Addition Induced by (R)-tert-Butanesulfinamide and Syntheses of Chiral Pyrazolidinone Derivatives.
• Authors of publication: Huang, Hong-Xiu; Wang, Hui-Jing; Tan, Ling; Wang, Shu-Qing; Tang, Pei; Song, Hao; Liu, Xiao-Yu; Zhang, Dan; Qin, Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10506 - 10516
• a: 8.3265 ± 0.0002 Å
• b: 10.1974 ± 0.0003 Å
• c: 38.2435 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3247.2 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0897
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.2072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No