Information card for entry 2232596

Structure parameters

• Chemical name: 6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>- 1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
• Formula: C17 H14 Cl N7
• Calculated formula: C17 H14 Cl N7
• SMILES: c1(ccc(cn1)Cn1c2c(c(n(cn2)Cc2ccccc2)=N)nn1)Cl
• Title of publication: 6-Benzyl-3-[(6-chloropyridin-3-yl)methyl]-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
• Authors of publication: Pan, Dong-Feng; Chen, Xiao-Bao; Gao, Hai-Tao; Feng, Chun; Chen, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3326
• a: 6.109 ± 0.0007 Å
• b: 8.9537 ± 0.0011 Å
• c: 31.292 ± 0.004 Å
• α: 83.141 ± 0.001°
• β: 88.896 ± 0.001°
• γ: 75.184 ± 0.001°
• Cell volume: 1642.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes