Information card for entry 2223245

Structure parameters

• Chemical name: 3-Methyl-1-propargylquinoxalin-2(1<i>H</i>)-one
• Formula: C12 H10 N2 O
• Calculated formula: C12 H10 N2 O
• SMILES: C#CCn1c2ccccc2nc(c1=O)C
• Title of publication: 3-Methyl-1-propargylquinoxalin-2(1<i>H</i>)-one
• Authors of publication: Benzeid, Hanane; Ramli, Youssef; Vendier, Laure; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2196
• a: 21.124 ± 0.001 Å
• b: 4.3709 ± 0.0002 Å
• c: 22.246 ± 0.001 Å
• α: 90°
• β: 105.354 ± 0.006°
• γ: 90°
• Cell volume: 1980.68 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes