Information card for entry 1516004

Structure parameters

• Formula: C20 H22 O7
• Calculated formula: C20 H22 O7
• SMILES: O=C1O[C@H](C[C@]2([C@@H]1CC[C@@]13[C@@]2(O)[C@H]2O[C@H]2C[C@@H]3C(=O)OC1)C)c1cocc1
• 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: 7.436 ± 0.002 Å
• b: 10.803 ± 0.003 Å
• c: 21.663 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1740.2 ± 0.8 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: 0.0807
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No