Information card for entry 2016900

Structure parameters

• Chemical name: (5α,12β,19α)-2,3,6,7-tetradehydro-8-oxo-aspidospermidine-3-carboxylic acid methyl ester (8-oxotabersonine).'C21 H22 N2 O3 . 1/2C4 H8 O2'
• Formula: C23 H26 N2 O4
• Calculated formula: C23 H22 N2 O4.5
• SMILES: O=C(OC)C1=C2Nc3c([C@]42CCN2C(=O)C=C[C@@](C1)([C@@H]42)CC)cccc3.O=C(C)OC(C)=O
• 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: 10.677 ± 0.001 Å
• b: 10.677 ± 0.001 Å
• c: 35.268 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4020.5 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 43 21 2
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 1.78
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No