Information card for entry 4030688

Structure parameters

• Formula: C21 H31 N O6 S
• Calculated formula: C21 H31 N O6 S
• SMILES: c1(ccccc1)[C@H]([C@@H](CC)C(=N\S(C(C)(C)C)=O)/OC)C(C(=O)OC)C(=O)OC
• Title of publication: One-pot synthesis of multisubstituted butyrolactonimidates: total synthesis of (-)-nephrosteranic Acid.
• Authors of publication: Wang, Huijing; Tang, Pei; Zhou, Qilong; Zhang, Dan; Chen, Zhitao; Huang, Hongxiu; Qin, Yong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2494 - 2502
• a: 8.7841 ± 0.0005 Å
• b: 9.9078 ± 0.0005 Å
• c: 27.3053 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2376.4 ± 0.2 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: 0.1064
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No