Information card for entry 2005692

Structure parameters

• Chemical name: 2-Methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6(1H)-one Methanol Solvate
• Formula: C11 H15 N3 O2
• Calculated formula: C11 H14 N3 O2
• SMILES: N1=N(=C(NCC1=O)c1ccccc1)C.OC
• 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: 8.856 ± 0.001 Å
• b: 24.985 ± 0.002 Å
• c: 10.507 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2324.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.131
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No