Information card for entry 2228534

Structure parameters

• Chemical name: 3-Benzyl-6-butyl-5-propyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin- 7(6<i>H</i>)-one
• Formula: C18 H23 N5 O2
• Calculated formula: C18 H23 N5 O2
• SMILES: c1(ccccc1)Cn1c2c(c(=O)n(c(n2)OCCC)CCCC)nn1
• Title of publication: 3-Benzyl-6-butyl-5-propyl-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; Wang, Hong-Mei; Zheng, Ai-Hua; Chen, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3140 - o3141
• a: 28.328 ± 0.006 Å
• b: 14.818 ± 0.003 Å
• c: 8.7995 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.7 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0944
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes