Information card for entry 1505205

Structure parameters

• Chemical name: 1:1 complex of barbituric acid and quinoxaline-N,N'-oxide
• Formula: C12 H10 N4 O5
• Calculated formula: C12 H10 N4 O5
• SMILES: O=C1NC(=O)NC(=O)C1.n1(=O)c2c(n(=O)cc1)cccc2
• Title of publication: Amide−N-Oxide Heterosynthon and Amide Dimer Homosynthon in Cocrystals of Carboxamide Drugs and PyridineN-Oxides
• Authors of publication: Babu, N. Jagadeesh; Reddy, L. Sreenivas; Nangia, Ashwini
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 417
• a: 10.385 ± 0.0009 Å
• b: 7.2222 ± 0.0006 Å
• c: 16.3763 ± 0.0014 Å
• α: 90°
• β: 93.686 ± 0.001°
• γ: 90°
• Cell volume: 1225.72 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No