Information card for entry 1558624

Structure parameters

• Formula: C20 H25 N3 O9
• Calculated formula: C20 H25 N3 O9
• SMILES: O[C@H]([C@]12C(=O)N(C[C@H](O)[C@H]1O)CCc1c3c([nH]c1[C@H](C(=O)N)C2)cccc3)C.O.O.O.O
• Title of publication: Structurally Diverse Indole Alkaloids with Vasorelaxant Activity from Melodinus hemsleyanus
• Authors of publication: Zhang, Jian; Liu, Zhi-Wen; Li, Yong; Wei, Cui-Jie; Xie, Jing; Yuan, Meng-Fei; Zhang, Dong-Mei; Ye, Wen-Cai; Zhang, Xiao-Qi
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 8.7009 ± 0.0001 Å
• b: 11.6468 ± 0.0002 Å
• c: 42.6723 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4324.31 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0477
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No