Information card for entry 7151142

Structure parameters

• Formula: C12 H14 O5
• Calculated formula: C12 H14 O5
• SMILES: C1(=O)[C@H]2[C@]3(C=C([C@@H]([C@H]2C(=O)O1)CC3)OC)OC.C1(=O)[C@@H]2[C@@]3(C=C([C@H]([C@@H]2C(=O)O1)CC3)OC)OC
• Title of publication: Structures of oxygenated cyclohexa-1,3-diene-maleic anyhydride cycloadducts. Structural evidence suggests a stepwise retro-Diels-Alder reaction.
• Authors of publication: Goh, Yit Wooi; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2354 - 2356
• a: 7.6323 ± 0.0008 Å
• b: 8.5174 ± 0.0009 Å
• c: 17.502 ± 0.0019 Å
• α: 90°
• β: 97.041 ± 0.002°
• γ: 90°
• Cell volume: 1129.2 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No