Information card for entry 2228745

Structure parameters

• Chemical name: 2-Phenyl-7-(4-pyridylmethylamino)-1,2,4- triazolo[1,5-<i>a</i>][1,3,5]triazin-5(4<i>H</i>)-one
• Formula: C16 H13 N7 O
• Calculated formula: C16 H13 N7 O
• SMILES: O=c1nc(n2nc(nc2[nH]1)c1ccccc1)NCc1ccncc1
• Title of publication: 2-Phenyl-7-(4-pyridylmethylamino)-1,2,4-triazolo[1,5-<i>a</i>][1,3,5]triazin-5(4<i>H</i>)-one
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Dolzhenko, Anna V.; Koh, Lip Lin; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o85 - o86
• a: 22.142 ± 0.008 Å
• b: 11.016 ± 0.004 Å
• c: 5.992 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1461.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes