Information card for entry 2223994

Structure parameters

• Chemical name: 3-Benzyl-6-isopropyl-5-phenoxy-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: c12c(n(Cc3ccccc3)nn2)nc(n(c1=O)C(C)C)Oc1ccccc1
• Title of publication: 3-Benzyl-6-isopropyl-5-phenoxy-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Authors of publication: Deng, Shou-Heng; Wang, Hong-Mei; Chen, Ping; Ma, Jun-Kai; Cao, Feng-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2730 - o2731
• a: 9.4585 ± 0.0013 Å
• b: 9.0846 ± 0.0012 Å
• c: 21.992 ± 0.003 Å
• α: 90°
• β: 100.523 ± 0.002°
• γ: 90°
• Cell volume: 1857.9 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes