Information card for entry 2214096

Structure parameters

• Chemical name: 1-(Pyrazin-2-yl)pyridin-2(1H)-one
• Formula: C9 H7 N3 O
• Calculated formula: C9 H7 N3 O
• SMILES: c1(=O)n(c2cnccn2)cccc1
• Title of publication: 1-(Pyrazin-2-yl)pyridin-2(1<i>H</i>)-one
• Authors of publication: Zhang, Shi-Guo; Xu, Hai-Yan; Shi, Jing-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3294 - o3294
• a: 3.7885 ± 0.0012 Å
• b: 13.939 ± 0.004 Å
• c: 15.191 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 802.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes