Information card for entry 2208241

Structure parameters

• Chemical name: 3,5-dimethylpyrazin-2(1H)-one
• Formula: C6 H8 N2 O
• Calculated formula: C6 H8 N2 O
• SMILES: O=c1[nH]cc(nc1C)C
• Title of publication: Surprising orientation in ring synthesis of 3,5-dimethylpyrazin-2(1<i>H</i>)-one
• Authors of publication: Madeleine Helliwell; You Yun; John A. Joule
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o955 - o956
• a: 4.009 ± 0.01 Å
• b: 14.59 ± 0.03 Å
• c: 11.59 ± 0.03 Å
• α: 90°
• β: 105.25 ± 0.1°
• γ: 90°
• Cell volume: 654 ± 3 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: 0.0503
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No