Information card for entry 2209777

Structure parameters

• Common name: Raucaffrinoline
• Chemical name: (17R,20α,21β)-1,2-didehydro-1-demethyl-19-hydroxy-21-methyl-18- norajmalan-17-yl acetate
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: OC[C@@H]1[C@H]2[C@H]3[C@H]4N([C@H](C5=Nc6c(cccc6)[C@@]5(C4)[C@@H]3OC(=O)C)C2)[C@H]1C
• Title of publication: Raucaffrinoline
• Authors of publication: Sabino, Jose R.; Kato, Lucilia; Braga, Raquel M.; Vencato, Ivo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3181 - o3183
• a: 9.436 ± 0.001 Å
• b: 10.588 ± 0.001 Å
• c: 17.926 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1791 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes