Information card for entry 1520111

Structure parameters

• Formula: C21 H26 N2 O4
• Calculated formula: C21 H26 N2 O4
• SMILES: O=C1[C@]2(Nc3c1cccc3)CCN1C[C@@H]3C[C@H]([C@@H](O)C)[C@H]1[C@]2(C3)C(=O)OC
• Title of publication: Ervatamines A-I, Anti-inflammatory Monoterpenoid Indole Alkaloids with Diverse Skeletons from Ervatamia hainanensis.
• Authors of publication: Zhang, Dong-Bo; Yu, Dao-Geng; Sun, Meng; Zhu, Xu-Xin; Yao, Xiao-Jun; Zhou, Shuang-Yan; Chen, Jian-Jun; Gao, Kun
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 6
• Pages of publication: 1253 - 1261
• a: 8.82965 ± 0.00014 Å
• b: 10.54451 ± 0.00018 Å
• c: 9.86508 ± 0.00016 Å
• α: 90°
• β: 90.6454 ± 0.0016°
• γ: 90°
• Cell volume: 918.42 ± 0.03 ų
• Cell temperature: 295.8 ± 0.2 K
• Ambient diffraction temperature: 295.8 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No