Information card for entry 2208181

Structure parameters

• Common name: Vallesiachotamine
• Chemical name: (2S,12βS)-methyl 2-[(1E)-1-formyl-1-propenyl]-1,2,6,7,12,12b-hexahydroindolo[2,3-α]quinolizine- 3-carboxylic acid
• Formula: C21 H22 N2 O3
• Calculated formula: C21 H22 N2 O3
• SMILES: O=C/C(=C/C)[C@@H]1C[C@H]2c3[nH]c4c(c3CCN2C=C1C(=O)OC)cccc4
• Title of publication: Vallesiachotamine
• Authors of publication: Vencato, Ivo; Silva, Francielly M. da; Oliveira, Cecilia M. A. de; Kato, Lucilia; Tanaka, Clara M. A.; Silva, Cleuza C. da; Sabino, Jose R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o429 - o431
• a: 7.194 ± 0.001 Å
• b: 9.859 ± 0.001 Å
• c: 25.995 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.7 ± 0.5 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: 0.089
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes