Information card for entry 1563644

Structure parameters

• Formula: C31 H35 N O12
• Calculated formula: C31 H35 N O12
• SMILES: O(CC)C(OCC)C[C@@H]1CC(=C([C@@H](c2c(cc3OCOc3c2)C2OCCO2)[C@@H]1N(=O)=O)C(=O)OC)OC(=O)c1ccccc1
• Title of publication: Short, enantioselective, gram-scale synthesis of (−)-zephyranthine
• Authors of publication: Zhao, Yuxiang; Zhu, Yanren; Ma, Guolan; Wei, Qi; Yang, Shaoxiong; Zeng, Xiaoyu; Zhang, Hongbin; Chen, Jingbo
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.3885 ± 0.0002 Å
• b: 14.7402 ± 0.0004 Å
• c: 19.0069 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910.5 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.026
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No