Information card for entry 8102203

Structure parameters

• Chemical name: 2-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(2-oxopropyl)isoindolin-1-one
• Formula: C19 H15 N O4
• Calculated formula: C19 H15 N O4
• SMILES: O=C1N(C(c2c1cccc2)CC(=O)C)c1ccc2COC(=O)c2c1
• Title of publication: Crystal structure of 2-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(2-oxopropyl)isoindolin-1-one, C19H15NO4
• 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: 27
• a: 6.6649 ± 0.0013 Å
• b: 8.2483 ± 0.0014 Å
• c: 13.659 ± 0.003 Å
• α: 90.414 ± 0.004°
• β: 94.375 ± 0.007°
• γ: 98.476 ± 0.005°
• Cell volume: 740.4 ± 0.3 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: 0.057
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No