Information card for entry 2008157

Structure parameters

• Chemical name: 3a,4,7,7a-Tetrahydro-isobenzofuran-1,3-dione
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• SMILES: O=C1OC(=O)[C@@H]2CC=CC[C@H]12
• Title of publication: <i>cis</i>-1,2,3,6-Tetrahydrophthalic anhydride at 173K
• Authors of publication: Bolte, Michael; Bauch, Christian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 226 - 228
• a: 13.322 ± 0.001 Å
• b: 5.167 ± 0.001 Å
• c: 20.938 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1441.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes