Information card for entry 7218809

Structure parameters

• Common name: PZA-SEB
• Formula: C11 H13 N3 O8
• Calculated formula: C11 H13 N3 O8
• SMILES: O=C(N)c1nccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Title of publication: Pharmaceutical cocrystals of the anti-tuberculosis drug pyrazinamide with dicarboxylic and tricarboxylic acids
• Authors of publication: Wang, Jian-Rong; Ye, Chanjuan; Zhu, Bingqing; Zhou, Chun; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 747
• a: 5.4495 ± 0.0002 Å
• b: 11.784 ± 0.0003 Å
• c: 12.025 ± 0.0004 Å
• α: 117.195 ± 0.002°
• β: 93.573 ± 0.002°
• γ: 96.119 ± 0.002°
• Cell volume: 677.53 ± 0.04 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: 0.0516
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No