Information card for entry 7150690

Structure parameters

• Formula: C33 H39 F3 O10
• Calculated formula: C33 H39 F3 O10
• SMILES: FC(F)(F)[C@@](OC)(C(=O)O[C@H]([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)CC=C)c1ccccc1
• Title of publication: Synthetic studies of neoclerodane diterpenes from Salvia divinorum: role of the furan in affinity for opioid receptors
• Authors of publication: Simpson, Denise S.; Lovell, Kimberly M.; Lozama, Anthony; Han, Nina; Day, Victor W.; Dersch, Christina M.; Rothman, Richard B.; Prisinzano, Thomas E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 3748 - 3756
• a: 6.6372 ± 0.0004 Å
• b: 18.6367 ± 0.0012 Å
• c: 12.6435 ± 0.0008 Å
• α: 90°
• β: 93.235 ± 0.001°
• γ: 90°
• Cell volume: 1561.45 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No