Information card for entry 4512561

Structure parameters

• Formula: C14 H22 N6 O6
• Calculated formula: C14 H22 N6 O6
• SMILES: C(=O)(c1cnccn1)[O-].C1C[NH2+]CC[NH2+]1.C(=O)(c1cnccn1)[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: 8.545 ± 0.0009 Å
• b: 10.4099 ± 0.0009 Å
• c: 11.0248 ± 0.0011 Å
• α: 64.251 ± 0.009°
• β: 83.081 ± 0.008°
• γ: 86.219 ± 0.007°
• Cell volume: 876.77 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0753
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No