Information card for entry 2216273

Structure parameters

• Chemical name: 4-Hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a- octahydroazuleno[6,5-b]furan-2,5-dione
• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1C=C[C@H]2[C@@H](C[C@H]3OC(=O)[C@H]([C@H]3[C@H](O)[C@]12C)C)C
• Title of publication: 4-Hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-<i>b</i>]furan-2,5-dione
• Authors of publication: Shou-Cheng Pu; Chun-Ling Tu; Yi Deng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4543 - o4543
• a: 6.3634 ± 0.0013 Å
• b: 12.608 ± 0.003 Å
• c: 8.1146 ± 0.0016 Å
• α: 90°
• β: 95.59 ± 0.03°
• γ: 90°
• Cell volume: 647.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes