Information card for entry 2013905

Structure parameters

• Common name: 16-demethoxyvindoline
• Chemical name: Methyl (3aR,4R,5S,5aR,10bR,13aR)-4-(acetyloxy)-3a-ethyl-5-hydroxy-6-methyl- 3a,4,5,5a,6,11,12,13a-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate
• Formula: C24 H30 N2 O5
• Calculated formula: C24 H30 N2 O5
• SMILES: O[C@]1([C@@H]2N(c3c([C@]42CCN2CC=C[C@@]([C@H]1OC(=O)C)([C@@H]42)CC)cccc3)C)C(=O)OC
• Title of publication: Vindoline and 16-demethoxyvindoline: two catharanthus-derived alkaloids
• Authors of publication: Ruszkowska, Joanna; Chrobak, Robert; Maurin, Jan K.; Czarnocki, Zbigniew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o377 - o380
• a: 8.08 ± 0.0016 Å
• b: 11.32 ± 0.002 Å
• c: 24.212 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2214.6 ± 0.7 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: 0.0921
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No