Information card for entry 2228024

Structure parameters

• Chemical name: 2-[2-(1,3-Dioxoisoindolin-2-yl)acetamido]acetic acid
• Formula: C12 H10 N2 O5
• Calculated formula: C12 H10 N2 O5
• SMILES: O=C1N(C(=O)c2ccccc12)CC(=O)NCC(=O)O
• Title of publication: 2-[2-(1,3-Dioxoisoindolin-2-yl)acetamido]acetic acid
• Authors of publication: Bhatti, Moazzam H.; Yunus, Uzma; Imtiaz-ud-Din; Shams-ul-Islam, S.; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2969
• a: 4.8195 ± 0.0005 Å
• b: 10.3415 ± 0.0011 Å
• c: 22.629 ± 0.002 Å
• α: 90°
• β: 90.17 ± 0.01°
• γ: 90°
• Cell volume: 1127.84 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes