Information card for entry 1505211

Structure parameters

• Chemical name: 1:1 cocrystal of 4-hydroxybenzamide and bipyridine-N,N'-dioxide
• Formula: C24 H22 N4 O6
• Calculated formula: C24 H22 N4 O6
• SMILES: Oc1ccc(C(=O)N)cc1.O=n1ccc(cc1)c1ccn(=O)cc1.O=C(N)c1ccc(O)cc1
• 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: 5.692 ± 0.004 Å
• b: 9.482 ± 0.006 Å
• c: 10.751 ± 0.007 Å
• α: 69.893 ± 0.01°
• β: 84.232 ± 0.01°
• γ: 84.969 ± 0.01°
• Cell volume: 541.2 ± 0.6 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: 0.0665
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No