Information card for entry 1516005

Structure parameters

• Formula: C20 H20 O8
• Calculated formula: C20 H20 O8
• SMILES: O1[C@@H]2[C@@H](O)C=C3[C@@]4(CC[C@@]5(O)[C@@]([C@@]124)(C[C@@H](OC5=O)c1ccoc1)C)COC3=O
• Title of publication: Hydroxyclerodanes from Salvia shannoni.
• Authors of publication: Bautista, Elihú; Toscano, Alfredo; Calzada, Fernando; Díaz, Eduardo; Yépez-Mulia, Lilian; Ortega, Alfredo
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1970 - 1975
• a: 7.47 ± 0.0007 Å
• b: 8.2128 ± 0.0007 Å
• c: 28.215 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No