Information card for entry 2227393

Structure parameters

• Chemical name: 6-Isopropyl-5-methoxy-3-phenyl-3<i>H</i>-1,2,3-triazolo[4,5- <i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Formula: C14 H15 N5 O2
• Calculated formula: C14 H15 N5 O2
• Title of publication: 6-Isopropyl-5-methoxy-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; Wang, Hong-Mei; Deng, Shou-Heng; Chen, Li-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2947 - o2948
• a: 14.921 ± 0.002 Å
• b: 6.7989 ± 0.0011 Å
• c: 13.839 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1403.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes