Information card for entry 2003691

Structure parameters

• Formula: C10 H8 O4
• Calculated formula: C10 H8 O4
• SMILES: O=C1[C@@H]2C=CO[C@H]1[C@H]1C(=O)[C@@H]2OC=C1
• Title of publication: Adducts from the Pyrolysis of Cellulose: (1α,2β,6β,7α)-3,8-Dioxatricyclo[5.3.1.1^2,6^]dodeca-4,9-diene-11,12-dione and (1<i>R</i>)-(1α,2β,3α,6α,8β,9α)-5,13,14-Trioxatetracyclo[7.3.1.1^3,6^.0^2,8^]tetradec-10-ene-7,12-dione
• Authors of publication: Gainsford, G. J.; Furneaux, R. H.; Mason, J. M.; Miller, I. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1369 - 1372
• a: 6.4574 ± 0.0012 Å
• b: 11.1198 ± 0.0024 Å
• c: 6.2652 ± 0.0011 Å
• α: 90°
• β: 114.382 ± 0.014°
• γ: 90°
• Cell volume: 409.75 ± 0.14 ų
• Cell temperature: 291 ± 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 significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1
• Goodness-of-fit parameter for significantly intense reflections: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No