Information card for entry 2211076

Structure parameters

• Chemical name: 6-Isopropyl-5-(3-nitrophenoxy)-3-phenyl-3H-1,2,3-triazolo[4,5-d]pyrimidin- 7(6H)-one
• Formula: C19 H16 N6 O4
• Calculated formula: C19 H16 N6 O4
• SMILES: c1ccccc1n1c2c(c(=O)n(c(n2)Oc2cc(ccc2)N(=O)=O)C(C)C)nn1
• Title of publication: 6-Isopropyl-5-(3-nitrophenoxy)-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; Zeng, Xiao-Hua; Hu, Zong-Qiu; Li, Gui-Hua; Tian, Jia-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5038 - o5040
• a: 18.2261 ± 0.0014 Å
• b: 11.6455 ± 0.0009 Å
• c: 18.1673 ± 0.0014 Å
• α: 90°
• β: 93.737 ± 0.001°
• γ: 90°
• Cell volume: 3847.8 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes