Information card for entry 2105817

Structure parameters

• Common name: pyrazine-2-carboxyamide
• Formula: C5 H5 N3 O
• Calculated formula: C5 H5 N3 O
• SMILES: NC(=O)c1cnccn1
• Title of publication: Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study
• Authors of publication: Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R.; Kumaradhas, Poomani
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 568 - 579
• a: 3.6173 ± 0.0003 Å
• b: 6.7413 ± 0.0005 Å
• c: 22.4625 ± 0.0016 Å
• α: 90°
• β: 92.395 ± 0.004°
• γ: 90°
• Cell volume: 547.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0573
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.016
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No