Information card for entry 1505206

Structure parameters

• Chemical name: 1:2 Cocrystal of Barbituric acid and 4-methylpyridine N-oxide
• Formula: C16 H18 N4 O5
• Calculated formula: C16 H18 N4 O5
• SMILES: O=C1NC(=O)NC(=O)C1.O=n1ccc(cc1)C.n1(=O)ccc(cc1)C
• 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: 8.4083 ± 0.0007 Å
• b: 9.8893 ± 0.0009 Å
• c: 10.6761 ± 0.0009 Å
• α: 73.201 ± 0.001°
• β: 79.022 ± 0.002°
• γ: 74.182 ± 0.002°
• Cell volume: 811.64 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No