Information card for entry 2210856

Structure parameters

• Chemical name: 3-(6-Chloropyridin-3-ylmethyl)-6-propyl-6,7-dihydro-3<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidin-7-imine
• Formula: C13 H14 Cl N7
• Calculated formula: C13 H14 Cl N7
• SMILES: c1(ccc(Cl)nc1)Cn1c2c(C(N(C=N2)CCC)=N)nn1
• Title of publication: 3-(6-Chloropyridin-3-ylmethyl)-6-propyl-6,7-dihydro-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7-imine
• Authors of publication: Xiao-Bao Chen; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4780 - o4782
• a: 7.1644 ± 0.0009 Å
• b: 13.1572 ± 0.0016 Å
• c: 15.6765 ± 0.0019 Å
• α: 91.008 ± 0.002°
• β: 99.321 ± 0.002°
• γ: 96.281 ± 0.002°
• Cell volume: 1448.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes