Information card for entry 2016899

Structure parameters

• Chemical name: (5α,12β,19α)-2,3-didehydro-aspidospermidine-3-carboxylic acid methyl ester (vinadifformine)
• Formula: C21 H26 N2 O2
• Calculated formula: C21 H26 N2 O2
• SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCCN2CC4)cccc3
• Title of publication: Structures of the natural alkaloids vincadifformine and 8-oxotabersonine
• Authors of publication: Palmisano, G.; Pilati, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1688 - 1691
• a: 10.09 ± 0.002 Å
• b: 13.406 ± 0.002 Å
• c: 13.625 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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 significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.039
• Goodness-of-fit parameter for significantly intense reflections: 1.31
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No