Information card for entry 2227973

Structure parameters

• Chemical name: 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Formula: C21 H21 N5 O2
• Calculated formula: C21 H21 N5 O2
• SMILES: CCCCn1c(Oc2ccc(cc2)C)nc2c(c1=O)nnn2c1ccccc1
• Title of publication: 6-Butyl-5-(4-methylphenoxy)-3-phenyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Authors of publication: Wang, Hong-Mei; Deng, Shou-Heng; Zeng, Xiao-Hua; Chen, Ping; Chen, Li-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2990 - o2991
• a: 11.0954 ± 0.001 Å
• b: 16.4478 ± 0.0015 Å
• c: 11.3484 ± 0.0011 Å
• α: 90°
• β: 107.643 ± 0.001°
• γ: 90°
• Cell volume: 1973.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes