Information card for entry 1555186

Structure parameters

• Formula: C22 H29 N O5
• Calculated formula: C22 H29 N O5
• SMILES: O=C1N(Cc2ccccc2)[C@H]2[C@@]([C@@H]1O)([C@]1([C@H](OCOC)CC2)CCCC1=O)C.O=C1N(Cc2ccccc2)[C@@H]2[C@]([C@H]1O)([C@]1([C@@H](OCOC)CC2)C(=O)CCC1)C
• 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: 8.3885 ± 0.0001 Å
• b: 24.6653 ± 0.0002 Å
• c: 19.7148 ± 0.0001 Å
• α: 90°
• β: 97.294 ± 0.001°
• γ: 90°
• Cell volume: 4046.08 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No