Information card for entry 1562349

Structure parameters

• Formula: C17 H16 N2
• Calculated formula: C17 H16 N2
• SMILES: c1(cc2ccccc2[nH]1)c1cc2CCCCc2cn1
• Title of publication: Gelstriamine A, a Triamino Monoterpene Indole Alkaloid with a Caged 6/5/7/6/6/5 Scaffold and Analgesic Alkaloids from <i>Gelsemium elegans</i> Stems.
• Authors of publication: Jin, Pengfei; Zhan, Guanqun; Zheng, Guijuan; Liu, Junjun; Peng, Xiang; Huang, Lang; Gao, Biao; Yuan, Xinghua; Yao, Guangmin
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1326 - 1334
• a: 15.9907 ± 0.0002 Å
• b: 11.3667 ± 0.0001 Å
• c: 15.9469 ± 0.0002 Å
• α: 90°
• β: 114.149 ± 0.001°
• γ: 90°
• Cell volume: 2644.87 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No