Information card for entry 2236588

Structure parameters

• Chemical name: 5-Anilino-3-benzylsulfanyl-6-(3-chloroanilino)-1-phenyl-1<i>H</i>- pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Formula: C30 H23 Cl N6 O S
• Calculated formula: C30 H23 Cl N6 O S
• SMILES: Clc1cc(Nc2nc3n(nc(SCc4ccccc4)c3c(=O)n2Nc2ccccc2)c2ccccc2)ccc1
• Title of publication: 5-Anilino-3-benzylsulfanyl-6-(3-chloroanilino)-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one
• Authors of publication: Wang, Hong-Qing; He, Fang-Fang; Wang, Xiao-Feng; Zhou, Wei-Ping; Liu, Zhao-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2895
• a: 10.881 ± 0.005 Å
• b: 10.948 ± 0.004 Å
• c: 12.496 ± 0.005 Å
• α: 103.824 ± 0.007°
• β: 109.725 ± 0.007°
• γ: 93.377 ± 0.007°
• Cell volume: 1344.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes