Information card for entry 2223892

Structure parameters

• Chemical name: 6-Isopropyl-3-phenyl-5-(<i>p</i>-tolyloxy)-3<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Formula: C20 H19 N5 O2
• Calculated formula: C20 H19 N5 O2
• SMILES: Cc1ccc(cc1)Oc1nc2c(c(=O)n1C(C)C)nnn2c1ccccc1
• Title of publication: 6-Isopropyl-3-phenyl-5-(<i>p</i>-tolyloxy)-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one: whole-molecule disorder
• Authors of publication: Zeng, Xiao-Hua; Deng, Shou-Heng; Chen, Ping; Wang, Hong-Mei; Gao, Hai-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2653 - o2654
• a: 10.2335 ± 0.0006 Å
• b: 21.8532 ± 0.0012 Å
• c: 16.7441 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3744.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes