Information card for entry 2217086

Structure parameters

• Chemical name: 3-(1,3-Dioxoisoindolin-2-yl)propanenitrile
• Formula: C11 H8 N2 O2
• Calculated formula: C11 H8 N2 O2
• SMILES: O=C1N(CCC#N)C(=O)c2c1cccc2
• Title of publication: 3-(1,3-Dioxoisoindolin-2-yl)propanenitrile
• Authors of publication: Xiao-Jun Li; Ming-Hui Xiong; Cheng-Cai Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o182 - o182
• a: 9.1368 ± 0.0017 Å
• b: 8.2543 ± 0.0016 Å
• c: 12.646 ± 0.002 Å
• α: 90°
• β: 96.909 ± 0.003°
• γ: 90°
• Cell volume: 946.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes