Information card for entry 2311803

Structure parameters

• Formula: C15 H15 N3 O5
• Calculated formula: C15 H15 N3 O5
• SMILES: c1(cnccn1)C(=O)N.c1(cc(c(cc1)O)OC)/C=C/C(=O)O
• Title of publication: First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.
• Authors of publication: Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 1007 - 1016
• a: 7.4159 ± 0.0005 Å
• b: 10.169 ± 0.0007 Å
• c: 11.0335 ± 0.0008 Å
• α: 70.471 ± 0.003°
• β: 76.142 ± 0.003°
• γ: 78.253 ± 0.004°
• Cell volume: 754.4 ± 0.09 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: 0.0424
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No