Information card for entry 2211968

Structure parameters

• Chemical name: 5-(4-Chlorophenoxy)-3,6-diphenyl-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin- 7(6H)-one 4-chlorophenol solvate
• Formula: C29 H19 Cl2 N3 O3 S2
• Calculated formula: C29 H19 Cl2 N3 O3 S2
• SMILES: S1c2c(nc(Oc3ccc(Cl)cc3)n(c2=O)c2ccccc2)N(c2ccccc2)C1=S.Clc1ccc(cc1)O
• Title of publication: 5-(4-Chlorophenoxy)-3,6-diphenyl-2-thioxo-2,3-dihydrothiazolo[4,5-<i>d</i>]pyrimidin-7(6<i>H</i>)-one 4-chlorophenol solvate
• Authors of publication: Liang, Ying; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o252 - o253
• a: 10.1348 ± 0.0011 Å
• b: 11.5389 ± 0.0013 Å
• c: 13.6575 ± 0.0015 Å
• α: 113.048 ± 0.002°
• β: 95.896 ± 0.002°
• γ: 105.972 ± 0.002°
• Cell volume: 1372.4 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes