Information card for entry 7218808

Structure parameters

• Common name: 4
• Formula: C11 H11 N3 O7
• Calculated formula: C11 H11 N3 O7
• SMILES: O=C(N)c1cnccn1.OC(=O)/C=C(C(=O)O)\CC(=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: 5.063 ± 0.0011 Å
• b: 10.312 ± 0.003 Å
• c: 12.716 ± 0.003 Å
• α: 92.328 ± 0.016°
• β: 101.006 ± 0.015°
• γ: 92.647 ± 0.017°
• Cell volume: 650.2 ± 0.3 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: 0.1122
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2465
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No