Information card for entry 4029764

Structure parameters

• Common name: 8-epi-salvinorin B
• Chemical name: (2S,4aS,6aR,7R,9S,10aS,10bR)-methyl 2-(3-furanyl)-dodecahydro-9-hydroxy-6a,10b-dimethyl-4,10-dioxo- 2H-naphtho[2,1-c]pyran-7-carboxylate
• Formula: C21 H26 O7
• Calculated formula: C21 H26 O7
• SMILES: O=C1[C@@H](O)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: 8-epi-Salvinorin B: crystal structure and affinity at the kappa opioid receptor.
• Authors of publication: Munro, Thomas A.; Duncan, Katharine K.; Staples, Richard J.; Xu, Wei; Liu-Chen, Lee-Yuan; Béguin, Cécile; Carlezon, Jr, William A; Cohen, Bruce M.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2007
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 1
• a: 10.5103 ± 0.0016 Å
• b: 7.5216 ± 0.0012 Å
• c: 24.079 ± 0.004 Å
• α: 90°
• β: 93.496 ± 0.003°
• γ: 90°
• Cell volume: 1900 ± 0.5 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: 0.0481
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes