Information card for entry 2221951

Structure parameters

• Common name: Mitragynine
• Chemical name: (<i>E</i>)-methyl 2-[(2<i>S</i>,3<i>S</i>,12b<i>R</i>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-\ octahydroindolo[2,3-<i>a</i>]quinolizin-2-yl]-3-methoxyacrylate ethanol solvate
• Formula: C25 H36 N2 O5
• Calculated formula: C25 H36 N2 O5
• SMILES: [C@@H]12c3c(c4c(cccc4[nH]3)OC)CCN2C[C@H]([C@H](C1)/C(=C\OC)C(=O)OC)CC.C(C)O
• Title of publication: (<i>E</i>)-Methyl 2-[(2<i>S</i>,3<i>S</i>,12b<i>R</i>)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-<i>a</i>]quinolizin-2-yl]-3-methoxyacrylate ethanol solvate
• Authors of publication: Carvalho, Paulo; Furr, III, Edward B.; McCurdy, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1441 - o1442
• a: 7.6045 ± 0.0001 Å
• b: 11.7534 ± 0.0002 Å
• c: 26.5735 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2375.11 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes