Information card for entry 1555185

Structure parameters

• Formula: C26 H37 N O8
• Calculated formula: C26 H37 N O8
• SMILES: O(COC)[C@@H]1CC[C@H]2N(O[C@@]([C@@H]2C(=O)OC)(C)[C@@]21C1(OCCO1)CCC2)Cc1ccc(OC)cc1.O([C@H]1CC[C@@H]2N(O[C@@]([C@H]2C(=O)OC)([C@]21C1(OCCO1)CCC2)C)Cc1ccc(OC)cc1)COC
• Title of publication: Exploration of 1,3-dipolar cycloaddition reactions to construct the core skeleton of Calyciphylline A-type alkaloids
• Authors of publication: Zhong, Jiaxin; He, Haibing; Gao, Shuanhu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 22
• Pages of publication: 3781
• a: 24.4812 ± 0.0004 Å
• b: 7.9863 ± 0.0001 Å
• c: 25.3899 ± 0.0003 Å
• α: 90°
• β: 103.221 ± 0.001°
• γ: 90°
• Cell volume: 4832.51 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No