Information card for entry 2240172

Structure parameters

• Chemical name: 2-Methoxyisoindoline-1,3-dione
• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• SMILES: O=C1N(OC)C(=O)c2c1cccc2
• Title of publication: Crystal structures of 2-methoxyisoindoline-1,3-dione, 1,3-dioxoisoindolin-2-yl methyl carbonate and 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-2-yl methyl carbonate: three anticonvulsant compounds
• Authors of publication: Ezemobi, Fortune; North, Henry; Scott, Kenneth R.; Wutoh, Anthohy K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E Structure Reports Online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 456
• a: 4.2987 ± 0.0004 Å
• b: 7.0243 ± 0.001 Å
• c: 27.587 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 833 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1098
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes