Information card for entry 4029696

Structure parameters

• Common name: 16-(Dimethylaminomethyl)salvinorin A
• Chemical name: (2<i>S</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)- Methyl 9-Acetoxy-2-[2-(dimethylaminomethyl)-3-furyl]-6a,10b-dimethyl- 4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1<i>H</i>-benzo[<i>f</i>]isochromene- 7-carboxylate
• Formula: C26.5 H36.5 N O8.25
• Calculated formula: C26.5 H36.5 N O8.25
• SMILES: C1(=O)[C@@H](OC(=O)C)C[C@H]([C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@H](OC3=O)c1ccoc1CN(C)C)C)C)C(=O)OC.OCC
• Title of publication: Studies toward bivalent κ opioids derived from salvinorin A: heteromethylation of the furan ring reduces affinity.
• Authors of publication: Munro, Thomas A.; Xu, Wei; Ho, Douglas M.; Liu-Chen, Lee-Yuan; Cohen, Bruce M.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 2916 - 2924
• a: 10.9397 ± 0.0002 Å
• b: 10.1557 ± 0.0002 Å
• c: 12.7466 ± 0.0002 Å
• α: 90°
• β: 109.839 ± 0.001°
• γ: 90°
• Cell volume: 1332.1 ± 0.04 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes