Information card for entry 7158557

Structure parameters

• Formula: C18 H28 N2 O6
• Calculated formula: C18 H28 N2 O6
• SMILES: O(C(=O)N1[C@@](C=CC1=O)(CCC(=O)C)CCC(=O)N(OC)C)C(C)(C)C
• Title of publication: Enantioselective direct vinylogous Michael addition for constructing enantioenriched γ,γ-dialkyl substituted butyrolactams and octahydroindoles
• Authors of publication: Yan, Jiahang; Zhang, Wenting; He, Qiaoqiao; Hou, Jun; Zeng, Hongxin; Wei, Hongbo; Xie, Weiqing
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.53431 ± 0.00004 Å
• b: 11.74547 ± 0.00007 Å
• c: 21.92815 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1940.51 ± 0.019 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No