Information card for entry 4512557

Structure parameters

• Formula: C12 H12 N2 O8
• Calculated formula: C12 H12 N2 O8
• SMILES: C(=O)(c1cnccn1)O.C(=O)(c1cc(c(c(c1)O)O)O)O.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: 6.2822 ± 0.0002 Å
• b: 13.4037 ± 0.0004 Å
• c: 15.5274 ± 0.0006 Å
• α: 90°
• β: 93.563 ± 0.003°
• γ: 90°
• Cell volume: 1304.95 ± 0.08 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: 0.0453
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No