Information card for entry 1546739

Structure parameters

• Chemical name: 5-Methylpyrazine-2-carboxamide
• Formula: C6 H7 N3 O
• Calculated formula: C6 H7 N3 O
• SMILES: O=C(N)c1ncc(nc1)C
• Title of publication: 5-Methylpyrazine-2-carboxamide
• Authors of publication: Rillema, D. Paul; Senaratne, Nilmini K.; Moore, Curtis; KomReddy, Venugopal
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x171090
• a: 3.7592 ± 0.0009 Å
• b: 6.7317 ± 0.0013 Å
• c: 25.29 ± 0.005 Å
• α: 90°
• β: 93.106 ± 0.014°
• γ: 90°
• Cell volume: 639 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0713
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes