Information card for entry 2222608

Structure parameters

• Common name: cynaratriol
• Chemical name: 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-\ 6-methylenedecahydroazuleno[4,5-<i>b</i>]furan-2(3<i>H</i>)-one
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O[C@H]1C[C@@H]2[C@H]([C@@H]1C)[C@H]1OC(=O)[C@@](O)([C@@H]1CCC2=C)CO
• Title of publication: Cynaratriol, a sesquiterpene lactone from <i>Centaurea musimomum</i>
• Authors of publication: López-Rodríguez, Matías; P. García, Victor; Zater, Hanêne; Benayache, Samir; Benayache, Fadila
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1867 - o1868
• a: 8.417 ± 0.004 Å
• b: 9.919 ± 0.003 Å
• c: 17.187 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1434.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes