Information card for entry 1506619

Structure parameters

• Formula: C28 H28 Cl2 O8
• Calculated formula: C28 H28 Cl2 O8
• SMILES: O=C1[C@@H](OC(=O)c2ccc(c(c2)Cl)Cl)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: Salvinicins A and B, new neoclerodane diterpenes from Salvia divinorum.
• Authors of publication: Harding, Wayne W.; Tidgewell, Kevin; Schmidt, Matthew; Shah, Kushal; Dersch, Christina M.; Snyder, John; Parrish, Damon; Deschamps, Jeffrey R.; Rothman, Richard B.; Prisinzano, Thomas E.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 14
• Pages of publication: 3017 - 3020
• a: 6.3731 ± 0.0006 Å
• b: 18.988 ± 0.002 Å
• c: 21.365 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2585.4 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No