Information card for entry 2019717

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: C1CCC([C@@H]2CCC3=C([C@@]12C)[C@@H](O)OC3=O)(C)C
• Title of publication: Two drimane lactones, valdiviolide and 11-epivaldiviolide, in the form of a 1:1 cocrystal obtained from <i>Drimys winteri</i> extracts
• Authors of publication: Paz Robles, Cristian; Mercado, Darío; Suarez, Sebastián; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 6.6766 ± 0.0004 Å
• b: 7.1292 ± 0.0004 Å
• c: 16.0995 ± 0.001 Å
• α: 78.423 ± 0.005°
• β: 84.663 ± 0.005°
• γ: 65.46 ± 0.005°
• Cell volume: 682.87 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes