Information card for entry 2224530

Structure parameters

• Chemical name: 6-Butyl-5-(4-methoxyphenoxy)-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 O3
• Calculated formula: C21 H21 N5 O3
• SMILES: CCCCn1c(Oc2ccc(cc2)OC)nc2c(c1=O)nnn2c1ccccc1
• Title of publication: 6-Butyl-5-(4-methoxyphenoxy)-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: Zeng, Xiao-Hua; Deng, Shou-Heng; Chen, Ping; Wang, Hong-Mei; Ma, Zuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3032 - o3033
• a: 11.5167 ± 0.0013 Å
• b: 12.4026 ± 0.0013 Å
• c: 14.9353 ± 0.0016 Å
• α: 78.795 ± 0.002°
• β: 76.207 ± 0.002°
• γ: 76.36 ± 0.002°
• Cell volume: 1991.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes