Information card for entry 2219252

Structure parameters

• Chemical name: 3-(4-Fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenyl- 4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
• Formula: C26 H17 F N4 O3
• Calculated formula: C26 H17 F N4 O3
• SMILES: n1(c(Oc2ccc(OC)cc2)nc2c(n(c3ccccc3)cc2C#N)c1=O)c1ccc(F)cc1
• Title of publication: 3-(4-Fluorophenyl)-2-(4-methoxyphenoxy)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
• Authors of publication: Zeng, Guo-Ping; Yan, Shi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1680
• a: 17.7893 ± 0.0014 Å
• b: 17.7893 ± 0.0014 Å
• c: 14.332 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4535 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes