Information card for entry 2211281

Structure parameters

• Chemical name: Ethyl {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1- phenylpyrazolo[3,4-d]pyrimidin-6-yloxy]phenoxy}acetate
• Formula: C29 H26 N4 O5 S
• Calculated formula: C29 H26 N4 O5 S
• SMILES: c1(ccccc1)n1c2c(c(n1)SC)c(=O)n(c(n2)Oc1ccc(cc1)OCC(=O)OCC)c1cc(ccc1)C
• Title of publication: Ethyl {4-[5-(3-methylphenyl)-3-methylsulfanyl-4-oxo-1-phenylpyrazolo[3,4-<i>d</i>]pyrimidin-6-yloxy]phenoxy}acetate
• Authors of publication: Liu, Hui; Wang, Hong-Qing; Liu, Zhao-Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5459 - o5461
• a: 14.1908 ± 0.0016 Å
• b: 14.1908 ± 0.0016 Å
• c: 13.76 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2771 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes