Information card for entry 2212727

Structure parameters

• Common name: gelsevirine
• Chemical name: Gelsevirine hydrochloride
• Formula: C21 H25 Cl N2 O3
• Calculated formula: C21 H25 Cl N2 O3
• SMILES: O(N1c2ccccc2[C@]2(C1=O)[C@@H]1OC[C@H]3[C@@H](C1)[C@]1([C@@H]2[C@@H]3[NH+](C1)C)C=C)C.[Cl-]
• Title of publication: Gelsevirine hydrochloride
• Authors of publication: Han, Hai-Bin; Yuan, Zhong; Xiao, Kai; Chen, Min-Qin; Zhang, Liming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1369 - o1371
• a: 7.398 ± 0.003 Å
• b: 8.953 ± 0.004 Å
• c: 29.282 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1939.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes