Information card for entry 1561216

Structure parameters

• Common name: 12-epi-Salvinorin A
• Chemical name: (2<i>R</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-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro- 1<i>H</i>-benzo[<i>f</i>]isochromene-7-carboxylate
• Formula: C23 H28 O8
• Calculated formula: C23 H28 O8
• 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)c1ccoc1)C)C)C(=O)OC
• Title of publication: Modification of the furan ring of salvinorin A: Identification of a selective partial agonist at the kappa opioid receptor
• Authors of publication: Béguin, Cécile; Duncan, Katharine K.; Munro, Thomas A.; Ho, Douglas M.; Xu, Wei; Liu-Chen, Lee-Yuan; Carlezon, William A.; Cohen, Bruce M.
• Journal of publication: Bioorganic & Medicinal Chemistry
• Year of publication: 2009
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1370 - 1380
• a: 11.0762 ± 0.0003 Å
• b: 8.762 ± 0.0002 Å
• c: 11.511 ± 0.0003 Å
• α: 90°
• β: 92.557 ± 0.001°
• γ: 90°
• Cell volume: 1116.03 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes