Information card for entry 4512559

Structure parameters

• Formula: C9 H11 N5 O4
• Calculated formula: C9 H11 N5 O4
• SMILES: C(=O)(c1cnccn1)[O-].C1(=CC=[NH+]C(=O)N1)N.O
• Title of publication: Differential Cocrystallization Behavior of Isomeric Pyridine Carboxamides toward Antitubercular Drug Pyrazinoic Acid
• Authors of publication: Prasad, Karothu Durga; Cherukuvada, Suryanarayan; Ganduri, Ramesh; Stephen, L. Devaraj; Perumalla, Sravankumar; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 858
• a: 5.2384 ± 0.0009 Å
• b: 28.141 ± 0.005 Å
• c: 7.8234 ± 0.0013 Å
• α: 90°
• β: 91.938 ± 0.014°
• γ: 90°
• Cell volume: 1152.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No