Information card for entry 2204163

Structure parameters

• Common name: 3a,4,8,8a-tetrahydro-6α-methylcarbonylmethyl-6β-ethoxycarbornyl-5,7- cyclopropyl-4,8-epoxyisobenzofuran-1,3-dione
• Chemical name: 5,6-[2α-Acetyl-1β-(ethoxycarbonyl)ethylidene]-1,3,3a,4,5,6,7,7a- octahydro-4,7-epoxyisobenzofuran-1,3-dione
• Formula: C15 H16 O7
• Calculated formula: C15 H16 O7
• SMILES: O1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]1[C@H]2C(=O)OC1=O)C3(C(=O)OCC)CC(=O)C
• Title of publication: 5,6-[2α-Acetyl-1β-(ethoxycarbonyl)ethylidene]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisobenzofuran-1,3-dione
• Authors of publication: Lough, Alan J.; Villeneuve, Karine; Tam, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1659 - o1660
• a: 11.215 ± 0.0006 Å
• b: 12.2282 ± 0.0003 Å
• c: 11.5439 ± 0.0005 Å
• α: 90°
• β: 115.753 ± 0.0019°
• γ: 90°
• Cell volume: 1425.88 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes