Information card for entry 1505210

Structure parameters

• Chemical name: 2:4 Cocrystal of Barbital acid and 4-methylpyridine N-oxide
• Formula: C20 H26 N4 O5
• Calculated formula: C20 H26 N4 O5
• SMILES: O=C1NC(=O)NC(=O)C1(CC)CC.O=n1ccc(cc1)C.O=n1ccc(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: 8.2106 ± 0.0005 Å
• b: 23.9166 ± 0.0015 Å
• c: 20.6318 ± 0.0013 Å
• α: 90°
• β: 96.67 ± 0.001°
• γ: 90°
• Cell volume: 4024 ± 0.4 ų
• Cell temperature: 100 ± 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: 0.0988
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No