Information card for entry 2240737

Structure parameters

• Chemical name: 1<i>H</i>-imidazol-3-ium (1,3-dioxoisoindolin-2-yl)acetate
• Formula: C13 H11 N3 O4
• Calculated formula: C13 H11 N3 O4
• SMILES: O=C1N(C(=O)c2ccccc12)CC(=O)[O-].[nH]1c[nH+]cc1
• Title of publication: Crystal structure of 1<i>H</i>-imidazol-3-ium 2-(1,3-dioxoisoindolin-2-yl)acetate
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Potgieter, Herman; Ali, Muizz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o979 - o980
• a: 9.875 ± 0.0007 Å
• b: 18.0543 ± 0.0015 Å
• c: 7.0942 ± 0.0005 Å
• α: 90°
• β: 100.955 ± 0.007°
• γ: 90°
• Cell volume: 1241.75 ± 0.16 ų
• Cell temperature: 150.02 ± 0.11 K
• Ambient diffraction temperature: 150.02 ± 0.11 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: 0.0789
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes