Information card for entry 2213582

Structure parameters

• Chemical name: E-7-(2-furyl)heptan-6-ene-2,5-dione
• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: o1cccc1/C=C/C(=O)CCC(=O)C
• Title of publication: (<i>E</i>)-7-(2-Furyl)-6-heptene-2,5-dione
• Authors of publication: Laura Torre-Fernández; Santiago García-Granda; Hugo Fanlo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2113 - o2114
• a: 7.8751 ± 0.0005 Å
• b: 9.1651 ± 0.0003 Å
• c: 14.1891 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1024.11 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes