Information card for entry 7205440

Structure parameters

• Formula: C22 H17 F3 N4 O5 S
• Calculated formula: C22 H17 F3 N4 O5 S
• SMILES: s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)NC(=O)C.OCC(=O)O
• Title of publication: Preparation, solid state characterization, and single crystal structure analysis of N-(4-(6-(4-(trifluoromethyl)phenyl)pyrimidin-4-yloxy)benzo[d]thiazol-2-yl)acetamide crystal forms
• Authors of publication: Peterson, Matthew L.; Stanton, Mary K.; Kelly, Ron C.; Staples, Richard; Cheng, Alan
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1170
• a: 10.0502 ± 0.0002 Å
• b: 5.6882 ± 0.0002 Å
• c: 19.3565 ± 0.0004 Å
• α: 90°
• β: 97.058 ± 0.002°
• γ: 90°
• Cell volume: 1098.18 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No