Information card for entry 2311322

Structure parameters

• Chemical name: 3,4-Dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a,4,5,6,6a,9,9a,9b-octahydroazuleno[4,5-<i>b</i>]furan-2,8(3<i>H</i>,7<i>H</i>)-dione
• Formula: C15 H20 O6
• Calculated formula: C15 H20 O6
• SMILES: O1[C@@H]2[C@@H]3[C@H](C(=C)C[C@H](O)[C@H]2[C@](O)(C1=O)CO)CC(=O)[C@H]3C
• Title of publication: Crystal structure and computational study of 3,4-dihy-droxy-3-hy-droxy-methyl-9-methyl-6-methyl-idene-3a,4,5,6,6a,9,9a,9b-octa-hydro-azuleno[4,5-b]furan-2,8(3H,7H)-dione.
• Authors of publication: Çelik, Ísmail; Akkurt, Mehmet; Akşit, Hüseyin; Erenler, Ramazan; García-Granda, Santiago
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 12
• Pages of publication: 1425 - 1428
• a: 8.198 ± 0.0001 Å
• b: 10.029 ± 0.0002 Å
• c: 16.772 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1378.96 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0375
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No