Information card for entry 7158364

Structure parameters

• Formula: C26 H38 Cl N3 O5
• Calculated formula: C26 H38 Cl N3 O5
• SMILES: C1CC[NH2+]CCCCN2C(=O)CC[C@@]34[C@@H]2CC(=O)C[C@@H]3Oc2c4cc(cc2)CCC(=O)N1.CO.[Cl-].C1CC[NH2+]CCCCN2C(=O)CC[C@]34[C@H]2CC(=O)C[C@H]3Oc2c4cc(cc2)CCC(=O)N1.CO.[Cl-]
• Title of publication: Pentacyclic spermidine alkaloids with radioprotective and anti-inflammatory activities from <i>Orychophragmus violaceus</i>.
• Authors of publication: Xu, Zan-Xin; Li, Bin; Tian, Ying; Li, Min; Dong, Jun-Xing; Zhang, Guang-Jie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9844 - 9848
• a: 17.4753 ± 0.0017 Å
• b: 11.4632 ± 0.0011 Å
• c: 26.206 ± 0.002 Å
• α: 90°
• β: 99.65 ± 0.004°
• γ: 90°
• Cell volume: 5175.4 ± 0.8 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 189.99 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No