Information card for entry 2238468

Structure parameters

• Chemical name: Methyl (20α)-16,17-didehydro-19α-methyl-18-oxayohimban-16-carboxylate
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: [nH]1c2[C@H]3N(CCc2c2ccccc12)C[C@@H]1[C@H](C3)C(=CO[C@H]1C)C(=O)OC
• Title of publication: Tetrahydroalstonine
• Authors of publication: Cachet, Xavier; Porée, François-Hugues; Michel, Sylvie; Lemoine, Pascale
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1389 - o1390
• a: 6.719 ± 0.001 Å
• b: 8.169 ± 0.002 Å
• c: 34.12 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1872.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes