Information card for entry 2010178

Structure parameters

• Chemical name: (7R,8S,9R)-5,6-seco-neo-clerodane-1,3,5(10),13(16),14-pentaene-12-oxo-15, 16-epoxy-18,19;20(7)-diolide
• Formula: C20 H18 O6
• Calculated formula: C20 H18 O6
• SMILES: C[C@H]1OC(=O)[C@@]([C@@H]1C)(CC(=O)c1cocc1)c1cccc2c1COC2=O
• Title of publication: Salvireptanolide
• Authors of publication: Toscano, R.A.; Sanchez, A.A.; Esquivel, B.; Esquivel, O.; Rodriguez-Hahn, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1794 - 1796
• a: 9.439 ± 0.003 Å
• b: 12.979 ± 0.004 Å
• c: 13.773 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.3 ± 1 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No