Information card for entry 2240174

Structure parameters

• Chemical name: 1,3-Dioxo-2,3-dihydro-1<i>H</i>-benzo[<i>de</i>]isoquinolin-2-yl methyl carbonate
• Formula: C14 H9 N O5
• Calculated formula: C14 H9 N O5
• SMILES: O=C1N(OC(=O)OC)C(=O)c2c3c1cccc3ccc2
• 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: 16.512 ± 0.003 Å
• b: 18.579 ± 0.003 Å
• c: 7.6156 ± 0.0013 Å
• α: 90°
• β: 99.434 ± 0.017°
• γ: 90°
• Cell volume: 2304.7 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes