Information card for entry 2206763

Structure parameters

• Chemical name: 5,6-Dianilino-3-(4-chlorophenyl)-3,6-dihydro-1,2,3-triazolo[4,5-d]pyrimidin- 7-one
• Formula: C22 H16 Cl N7 O
• Calculated formula: C22 H16 Cl N7 O
• SMILES: c1cc(ccc1n1c2c(c(=O)n(c(n2)Nc2ccccc2)Nc2ccccc2)nn1)Cl
• Title of publication: 5,6-Dianilino-3-(4-chlorophenyl)-3,6-dihydro-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-one
• Authors of publication: Zhao, Jun-Feng; Hu, Yang-Gen; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2791 - o2792
• a: 14.981 ± 0.002 Å
• b: 7.6973 ± 0.0012 Å
• c: 17.468 ± 0.003 Å
• α: 90°
• β: 90.001 ± 0.001°
• γ: 90°
• Cell volume: 2014.3 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes