Information card for entry 2233082

Structure parameters

• Chemical name: 2-(2-carboxyethyl)-1,3-dioxoisoindoline-5,6-dicarboxylic acid methanol monosolvate
• Formula: C14 H13 N O9
• Calculated formula: C14 H13 N O9
• SMILES: C(=O)(CCN1C(=O)c2c(C1=O)cc(c(c2)C(=O)O)C(=O)O)O.CO
• Title of publication: 2-(2-Carboxyethyl)-1,3-dioxoisoindoline-5,6-dicarboxylic acid methanol monosolvate
• Authors of publication: Khorasani, Sanaz; Fernandes, Manuel A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o121
• a: 8.783 ± 0.0003 Å
• b: 9.7262 ± 0.0003 Å
• c: 9.9157 ± 0.0003 Å
• α: 66.164 ± 0.002°
• β: 72.83 ± 0.002°
• γ: 77.926 ± 0.002°
• Cell volume: 736.35 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes