Information card for entry 1505798

Structure parameters

• Formula: C28 H29 Br O8
• Calculated formula: C28 H29 Br O8
• SMILES: O=C1[C@@H](OC(=O)c2ccc(Br)cc2)C[C@@H](C(=O)OC)[C@@]2(CC[C@@H]3[C@@]([C@@H]12)(C[C@H](OC3=O)c1ccoc1)C)C
• Title of publication: Synthesis of salvinorin A analogues as opioid receptor probes.
• Authors of publication: Tidgewell, Kevin; Harding, Wayne W.; Lozama, Anthony; Cobb, Howard; Shah, Kushal; Kannan, Pavitra; Dersch, Christina M.; Parrish, Damon; Deschamps, Jeffrey R.; Rothman, Richard B.; Prisinzano, Thomas E.
• Journal of publication: Journal of natural products
• Year of publication: 2006
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 914 - 918
• a: 6.382 ± 0.002 Å
• b: 19.008 ± 0.007 Å
• c: 20.534 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491 ± 1.5 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 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: 0.2137
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No