Information card for entry 2240173

Structure parameters

• Chemical name: 1,3-Dioxoisoindolin-2-yl methyl carbonate
• Formula: C10 H7 N O5
• Calculated formula: C10 H7 N O5
• SMILES: O=C1N(OC(=O)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: 7.0363 ± 0.0004 Å
• b: 11.0082 ± 0.0005 Å
• c: 12.4239 ± 0.0006 Å
• α: 98.884 ± 0.004°
• β: 96.159 ± 0.004°
• γ: 93.009 ± 0.004°
• Cell volume: 942.95 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes