Information card for entry 1513120

Structure parameters

• Formula: C23 H27.58 Br O8.29
• Calculated formula: C23 H27.584 Br O8.292
• SMILES: Brc1occc1[C@H]1OC(=O)[C@@H]2CC[C@]3([C@@H](C[C@H](OC(=O)C)C(=O)[C@@H]3[C@]2(C1)C)C(=O)OC)C.O
• Title of publication: Palladium-Catalyzed Transformations of Salvinorin A, a Neoclerodane Diterpene fromSalvia divinorum
• Authors of publication: Riley, Andrew P.; Day, Victor W.; Navarro, Hern A.; Prisinzano, Thomas E.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 5936
• a: 6.3073 ± 0.0005 Å
• b: 11.2135 ± 0.0008 Å
• c: 32.412 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2292.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No