Information card for entry 2020281

Structure parameters

• Chemical name: 4-(Pyrazine-2-carboxamido)benzoic acid
• Formula: C12 H9 N3 O3
• Calculated formula: C12 H9 N3 O3
• SMILES: O=C(O)c1ccc(NC(=O)c2nccnc2)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: 6.0535 ± 0.0005 Å
• b: 7.4159 ± 0.0006 Å
• c: 13.2548 ± 0.001 Å
• α: 85.612 ± 0.005°
• β: 81.9 ± 0.005°
• γ: 66.398 ± 0.005°
• Cell volume: 539.69 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes