Information card for entry 2005693

Structure parameters

• Chemical name: 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1H)-one
• Formula: C10 H11 N3 O
• Calculated formula: C10 H11 N3 O
• SMILES: N1N=C(N(CC1=O)C)c1ccccc1
• Title of publication: 2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one Methanol Solvate and 4-Methyl-3-phenyl-4,5-dihydro-1,2,4-triazin-6(1<i>H</i>)-one
• Authors of publication: Collins, D. J.; Hughes, T. C.; Johnson, W. M.; Mackay, M. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2865 - 2868
• a: 6.6707 ± 0.0005 Å
• b: 7.0151 ± 0.0005 Å
• c: 20.722 ± 0.001 Å
• α: 90°
• β: 98.71 ± 0.01°
• γ: 90°
• Cell volume: 958.52 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 1 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 significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No