Information card for entry 2223542

Structure parameters

• Chemical name: 5-(4-Chlorophenoxy)-6-isopropyl-3-phenyl-3<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Formula: C19 H16 Cl N5 O2
• Calculated formula: C19 H16 Cl N5 O2
• SMILES: c1(ccccc1)n1c2c(c(=O)n(c(n2)Oc2ccc(cc2)Cl)C(C)C)nn1
• Title of publication: 5-(4-Chlorophenoxy)-6-isopropyl-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; Liu, Xiao-Ling; Deng, Shou-Heng; Chen, Ping; Wang, Hong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2583 - o2584
• a: 16.8429 ± 0.0003 Å
• b: 11.789 ± 0.0002 Å
• c: 18.8309 ± 0.0003 Å
• α: 90°
• β: 91.737 ± 0.002°
• γ: 90°
• Cell volume: 3737.36 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1793
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes