Information card for entry 7204575

Structure parameters

• Formula: C4 H6 N2 O4
• Calculated formula: C4 H6 N2 O4
• SMILES: NC(=O)NC(=O)C(=O)OC
• Title of publication: A computational and experimental search for polymorphs of parabanic acid ‒ a salutary tale leading to the crystal structure of oxo-ureido-acetic acid methyl esterElectronic supplementary information (ESI) available: crystal structures of the 16 lattice energy minima in Table 2, in the space group setting used in the minimisation. See http://www.rsc.org/suppdata/ce/b2/b211784c/
• Authors of publication: Lewis, T. C.; Tocher, D. A.; Day, G. M.; Price, S. L.
• Journal of publication: CrystEngComm
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 3
• a: 5.5028 ± 0.0013 Å
• b: 7.0583 ± 0.0016 Å
• c: 8.2718 ± 0.0019 Å
• α: 70.112 ± 0.004°
• β: 85.814 ± 0.004°
• γ: 74.095 ± 0.004°
• Cell volume: 290.48 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No