Information card for entry 2211482

Structure parameters

• Chemical name: 6-(4-Fluorophenyl)-5-morpholino-3-phenyl-2-thioxo-2,3- dihydrothiazolo[4,5-d]pyrimidin-7(6H)-one
• Formula: C21 H17 F N4 O2 S2
• Calculated formula: C21 H17 F N4 O2 S2
• SMILES: Fc1ccc(n2c(=O)c3SC(=S)N(c4ccccc4)c3nc2N2CCOCC2)cc1
• Title of publication: 6-(4-Fluorophenyl)-5-morpholino-3-phenyl-2-thioxo-2,3-dihydrothiazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one
• Authors of publication: Fan, Shuang; Liang, Ying; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5731 - o5733
• a: 11.1915 ± 0.0015 Å
• b: 16.982 ± 0.002 Å
• c: 11.422 ± 0.0014 Å
• α: 90°
• β: 110.077 ± 0.002°
• γ: 90°
• Cell volume: 2038.9 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes