Information card for entry 2213971

Structure parameters

• Chemical name: 3-[(2-Chlorothiazol-5-yl)methyl]-5-(isobutylamino)-6-phenyl-3H- 1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one
• Formula: C18 H18 Cl N7 O S
• Calculated formula: C18 H18 Cl N7 O S
• SMILES: c1(Cl)ncc(Cn2c3c(c(=O)n(c(n3)NCC(C)C)c3ccccc3)nn2)s1
• Title of publication: 3-[(2-Chlorothiazol-5-yl)methyl]-5-(isobutylamino)-6-phenyl-3<i>H</i>-1,2,3-triazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Authors of publication: Lin-Xia Xiao; De-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2843 - o2843
• a: 20.0916 ± 0.0018 Å
• b: 7.2538 ± 0.0007 Å
• c: 28.046 ± 0.002 Å
• α: 90°
• β: 101.527 ± 0.002°
• γ: 90°
• Cell volume: 4005 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.145
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes