Information card for entry 2019858

Structure parameters

• Chemical name: 3,4a,8-Trimethyldodecahydroazuleno[6,5-<i>b</i>]furan-2,5-dione
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: C1(=O)[C@H]([C@H]2[C@@H](C[C@@H]([C@@H]3[C@@](C2)(C(=O)CC3)C)C)O1)C
• Title of publication: Crystal structure of pseudoguainolide
• Authors of publication: Beghidja, Noureddine; Benayache, Samir; Benayache, Fadila; Knight, David W.; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o162
• a: 7.432 ± 0.0003 Å
• b: 11.9278 ± 0.0003 Å
• c: 15.3152 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1357.65 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes