Information card for entry 2224464

Structure parameters

• Chemical name: 6-Allyl-3-(6-chloro-3-pyridylmethyl)-6,7-dihydro-3<i>H</i>-1,2,3- triazolo[4,5-<i>d</i>]pyrimidin-7-imine
• Formula: C13 H12 Cl N7
• Calculated formula: C13 H12 Cl N7
• SMILES: C=CCn1cnc2c(c1=N)nnn2Cc1ccc(nc1)Cl
• Title of publication: 6-Allyl-3-(6-chloro-3-pyridylmethyl)-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; Xu, Jing; Ma, Jun-Kai; Luo, Hong; Ma, Zuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3195
• a: 7.2845 ± 0.0007 Å
• b: 13.2684 ± 0.0012 Å
• c: 14.7069 ± 0.0014 Å
• α: 87.351 ± 0.001°
• β: 81.752 ± 0.001°
• γ: 82.917 ± 0.001°
• Cell volume: 1395.4 ± 0.2 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: 0.047
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes