Information card for entry 1505209

Structure parameters

• Chemical name: 2:1 cocrystal of 4-methylpyridine-N-oxide and barbital
• Formula: C13 H17 N3 O4
• Calculated formula: C13 H17 N3 O4
• SMILES: N1C(=O)NC(=O)C(C1=O)(CC)CC.O=n1ccccc1
• 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: 7.2276 ± 0.0005 Å
• b: 19.5811 ± 0.0012 Å
• c: 9.9928 ± 0.0006 Å
• α: 90°
• β: 98.136 ± 0.001°
• γ: 90°
• Cell volume: 1399.99 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No