Information card for entry 2105975

Structure parameters

• Formula: C5 H6 N2 O4
• Calculated formula: C5 H6 N2 O4
• SMILES: C(=O)(/C=C\C(=O)NC(=O)N)O
• Title of publication: Unusual crystal structure of <i>N</i>-substituted maleamic acid ‒ very strong effect of intramolecular hydrogen bonds
• Authors of publication: Francis, Raju; Raghavaiah, Pallepogu; Pius, Kuruvilla
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: 942 - 947
• a: 10.4325 ± 0.0008 Å
• b: 6.7755 ± 0.0012 Å
• c: 18.6056 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1315.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes