Information card for entry 4512558

Structure parameters

• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• SMILES: C(=O)(c1cnccn1)O.C(=O)(c1ccncc1)N
• 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: 7.7932 ± 0.0005 Å
• b: 8.0164 ± 0.0005 Å
• c: 10.2555 ± 0.0007 Å
• α: 76.952 ± 0.005°
• β: 77.24 ± 0.005°
• γ: 61.961 ± 0.006°
• Cell volume: 545.97 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No