Information card for entry 2311804

Structure parameters

• Formula: C12 H13 N3 O4 S
• Calculated formula: C12 H13 N3 O4 S
• 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: 7.6458 ± 0.0009 Å
• b: 9.9985 ± 0.0011 Å
• c: 18.027 ± 0.002 Å
• α: 103.727 ± 0.005°
• β: 92.711 ± 0.006°
• γ: 91.656 ± 0.005°
• Cell volume: 1336.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No