Information card for entry 7205444

Structure parameters

• Formula: C23 H19 F3 N4 O5 S
• Calculated formula: C23 H19 F3 N4 O5 S
• SMILES: s1c2cccc(Oc3ncnc(c3)c3ccc(cc3)C(F)(F)F)c2nc1NC(=O)C.O[C@@H](C)C(=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: 4.2653 ± 0.0001 Å
• b: 10.5529 ± 0.0004 Å
• c: 26.0208 ± 0.0007 Å
• α: 79.685 ± 0.003°
• β: 86.626 ± 0.003°
• γ: 85.887 ± 0.003°
• Cell volume: 1148.07 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No