Information card for entry 2311801

Structure parameters

• Formula: C12 H11 N3 O5
• Calculated formula: C12 H11 N3 O5
• SMILES: O=C(O)c1c(O)cccc1O.O=C(N)c1nccnc1
• 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: 10.0839 ± 0.0015 Å
• b: 5.0936 ± 0.0008 Å
• c: 23.335 ± 0.003 Å
• α: 90°
• β: 99.605 ± 0.008°
• γ: 90°
• Cell volume: 1181.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No