Information card for entry 7224466

Structure parameters

• Chemical name: 5-oxo-6S-hydroxycoronaridine
• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: O(C(=O)[C@]12C[C@@H]3CN(C(=O)[C@@H](O)c4c5c([nH]c14)cccc5)[C@H]2[C@H](C3)CC)C
• Title of publication: New Iboga-Type Alkaloids from Ervatamia hainanensis
• Authors of publication: Liu, Zhi-Wen; Huang, Xiao-Jun; Xiao, Han-Lin; Liu, Guo; Zhang, Jian; Shi, Lei; Jiang, Renwang; Zhang, Xiao-Qi; Ye, Wen-Cai
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.44984 ± 0.00014 Å
• b: 11.4893 ± 0.0002 Å
• c: 21.3736 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.44 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0264
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No