Information card for entry 1505212

Structure parameters

• Chemical name: Hydrate of 1:1 cocrystal of 4-hydroxy benzamide and pyrazine-4,4'-dioxide
• Formula: C9 H11 N2 O4
• Calculated formula: C9 H11 N2 O4
• 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: 6.409 ± 0.004 Å
• b: 7.372 ± 0.004 Å
• c: 11.064 ± 0.006 Å
• α: 96.127 ± 0.014°
• β: 97.22 ± 0.03°
• γ: 105.35 ± 0.009°
• Cell volume: 494.7 ± 0.5 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: 0.0844
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No