Information card for entry 2015904

Structure parameters

• Common name: isometamitron
• Chemical name: 4-amino-6-methyl-3-phenyl-1,2,4-triazin-5(4H)-one
• Formula: C10 H10 N4 O
• Calculated formula: C10 H10 N4 O
• SMILES: n1nc(n(N)c(=O)c1C)c1ccccc1
• Title of publication: 4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4<i>H</i>)-one (metamitron) and 4-amino-6-methyl-3-phenyl-1,2,4-triazin-5(4<i>H</i>)-one (isometamitron)
• Authors of publication: Ludvík, Jir̆í; Urban, Jir̆í; Fábry, Jan; Císar̆ová, Ivana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o259 - o262
• a: 11.6164 ± 0.0003 Å
• b: 7.1361 ± 0.0002 Å
• c: 12.0604 ± 0.0003 Å
• α: 90°
• β: 112.826 ± 0.0015°
• γ: 90°
• Cell volume: 921.46 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes