Information card for entry 2221788

Structure parameters

• Chemical name: 2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)phthalazin-1(2<i>H</i>)-one
• Formula: C16 H10 N2 O3
• Calculated formula: C16 H10 N2 O3
• SMILES: c12ccccc1C(n1c(=O)c3ccccc3cn1)OC2=O
• Title of publication: 2-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)phthalazin-1(2<i>H</i>)-one
• Authors of publication: Zhang, You-Lei; Wu, Yu-Jun; Peng, Guo; Deng, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o974
• a: 7.2356 ± 0.0002 Å
• b: 8.0369 ± 0.0002 Å
• c: 11.1686 ± 0.0004 Å
• α: 80.047 ± 0.002°
• β: 86.093 ± 0.002°
• γ: 88.655 ± 0.001°
• Cell volume: 638.17 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes