Information card for entry 2020280

Structure parameters

• Common name: Pyrazinamide‒<i>p</i>-aminobenzoic acid (1/1)
• Chemical name: Pyrazine-2-carboxamide‒4-aminobenzoic acid (1/1)
• Formula: C12 H12 N4 O3
• Calculated formula: C12 H12 N4 O3
• SMILES: O=C(N)c1nccnc1.OC(=O)c1ccc(N)cc1
• Title of publication: Crystal structures of the pyrazinamide‒<i>p</i>-aminobenzoic acid (1/1) cocrystal and the transamidation reaction product 4-(pyrazine-2-carboxamido)benzoic acid in the molten state
• Authors of publication: Thorat, Shridhar H.; Sahu, Sanjay Kumar; Gonnade, Rajesh G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 7.9293 ± 0.0008 Å
• b: 15.1231 ± 0.0016 Å
• c: 10.249 ± 0.0012 Å
• α: 90°
• β: 100.862 ± 0.006°
• γ: 90°
• Cell volume: 1207 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes