Information card for entry 8102213

Structure parameters

• Chemical name: 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione
• Formula: C17 H11 N O4
• Calculated formula: C17 H11 N O4
• SMILES: O=C1N(C(=O)c2c1cccc2)Cc1cc2C(=O)OCc2cc1
• Title of publication: Crystal structure of 2-((3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl)-1H-isoindole-1,3(2H)-dione, C17H11NO4, a triclinic polymorph
• Authors of publication: Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 29
• a: 6.9911 ± 0.001 Å
• b: 8.4863 ± 0.0011 Å
• c: 11.8735 ± 0.0015 Å
• α: 96.183 ± 0.008°
• β: 104.654 ± 0.007°
• γ: 109.326 ± 0.007°
• Cell volume: 628.82 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No