Information card for entry 2014449

Structure parameters

• Common name: catharanthinol
• Chemical name: catharanthinol methanol solvate
• Formula: C21 H28 N2 O2
• Calculated formula: C21 H28 N2 O2
• SMILES: [nH]1c2c(CCN3C[C@H]4C=C(CC)[C@@H]3[C@@]2(C4)CO)c2ccccc12.OC
• Title of publication: Catharanthinol and dihydrocatharanthinol: two Iboga-class alkaloids
• Authors of publication: Moisan, Lionel; Doris, Eric; Rousseau, Bernard; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o792 - o794
• a: 10.7136 ± 0.0005 Å
• b: 12.6846 ± 0.0008 Å
• c: 13.1078 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781.32 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0509
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes