Information card for entry 2204845

Structure parameters

• Chemical name: (3R,6S,6aR,9S,9aS)-6,6a,9-Trihydroxy-3,6,9a- trimethylperhydroazuleno[1,2-b]furan-2-one
• Formula: C15 H24 O5
• Calculated formula: C15 H24 O5
• SMILES: O[C@]1([C@@]2(O)[C@]([C@@H]3OC(=O)[C@H]([C@@H]3CC1)C)([C@@H](O)CC2)C)C
• Title of publication: (3<i>R</i>*,6<i>S</i>*,6<i>aR</i>*,9<i>S</i>*,9<i>aS</i>*)-6,6a,9-Trihydroxy-3,6,9a-trimethylperhydroazuleno[1,2-<i>b</i>]furan-2-one
• Authors of publication: G. Y. S. K. Swamy; K. Ravikumar; Biswanath Das; G. Mahender
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o121 - o123
• a: 7.0046 ± 0.0008 Å
• b: 13.1146 ± 0.0014 Å
• c: 8.4316 ± 0.0009 Å
• α: 90°
• β: 109.753 ± 0.002°
• γ: 90°
• Cell volume: 728.97 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes