Information card for entry 2208231

Structure parameters

• Chemical name: (E,E)-1,8-Dioxacyclotetradeca-3,10-diene-2,9-dione
• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O=C1OCCC/C=C/C(=O)OCCC/C=C/1
• Title of publication: (<i>E</i>,<i>E</i>)-1,8-Dioxacyclotetradeca-3,10-diene-2,9-dione
• Authors of publication: Samas, Brian; Pflum, Derek A.; Coscia, Rockford W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1121 - o1122
• a: 6.442 ± 0.003 Å
• b: 6.665 ± 0.003 Å
• c: 7.757 ± 0.004 Å
• α: 72.037 ± 0.007°
• β: 77.661 ± 0.008°
• γ: 68.409 ± 0.007°
• Cell volume: 292.7 ± 0.2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes