Information card for entry 1556923

Structure parameters

• Formula: C32 H48 N2 O19
• Calculated formula: C32 H48 N2 O19
• SMILES: C1(=O)[C@]2([C@@H]3N(CC2)C(=O)C2=CO[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)CO)[C@@H]([C@@H]2C3)C=C)c2ccc(O)cc2N1.O.O.O.O
• Title of publication: Glucoconjugated Monoterpene Indole Alkaloids from <i>Uncaria rhynchophylla</i>.
• Authors of publication: Guo, Qiang; Si, Xiali; Shi, Yuntao; Yang, Hongshuai; Liu, Xinyu; Liang, Hong; Tu, Pengfei; Zhang, Qingying
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 3288 - 3301
• a: 12.69983 ± 0.00002 Å
• b: 8.73522 ± 0.00002 Å
• c: 17.77957 ± 0.00003 Å
• α: 90°
• β: 98.7531 ± 0.0002°
• γ: 90°
• Cell volume: 1949.42 ± 0.006 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0468
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No