Information card for entry 4507723

Structure parameters

• Formula: C10 H13 N3 O5
• Calculated formula: C10 H13 N3 O5
• SMILES: O=C(N)c1nccnc1.OC(=O)CCCC(=O)O
• Title of publication: Pharmaceutical Co-Crystals of Pyrazinecarboxamide (PZA) with Various Carboxylic Acids: Crystallography, Hirshfeld Surfaces, and Dissolution Study
• Authors of publication: Luo, Yang-Hui; Sun, Bai-Wang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2098
• a: 11.2 ± 0.002 Å
• b: 5.052 ± 0.001 Å
• c: 22.001 ± 0.004 Å
• α: 90°
• β: 104.07 ± 0.03°
• γ: 90°
• Cell volume: 1207.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1764
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1784
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No