Information card for entry 2016007

Structure parameters

• Chemical name: 3-(3-Oxo-1,3-dihydroisobenzofuran-1-ylidene)pentane-2,4-dione
• Formula: C13 H10 O4
• Calculated formula: C13 H10 O4
• SMILES: O=C(C)C(=C1OC(=O)c2ccccc12)C(=O)C
• Title of publication: 3-(3-Oxo-1,3-dihydroisobenzofuran-1-ylidene)pentane-2,4-dione
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o332 - o333
• a: 8.2779 ± 0.0003 Å
• b: 8.4719 ± 0.0006 Å
• c: 15.1413 ± 0.0012 Å
• α: 90°
• β: 95.534 ± 0.006°
• γ: 90°
• Cell volume: 1056.9 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes