Information card for entry 2239748

Structure parameters

• Chemical name: <i>N</i>-(Pyridin-4-ylmethyl)pyrazine-2-carboxamide
• Formula: C11 H10 N4 O
• Calculated formula: C11 H10 N4 O
• SMILES: O=C(NCc1ccncc1)c1nccnc1
• Title of publication: Crystal structures of <i>N</i>-(pyridin-2-ylmethyl)pyrazine-2-carboxamide (monoclinic polymorph) and <i>N</i>-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
• Authors of publication: Cati, Dilovan S.; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 18 - 22
• a: 13.8564 ± 0.0014 Å
• b: 11.1841 ± 0.0011 Å
• c: 6.9122 ± 0.001 Å
• α: 90°
• β: 104.356 ± 0.014°
• γ: 90°
• Cell volume: 1037.7 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes