Information card for entry 7205447

Structure parameters

• Formula: C44 H32 F6 N8 O8 S2
• Calculated formula: C44 H32 F6 N8 O8 S2
• SMILES: s1c2cccc(Oc3ncnc(c3)c3ccc(cc3)C(F)(F)F)c2nc1NC(=O)C.s1c2cccc(Oc3ncnc(c3)c3ccc(cc3)C(F)(F)F)c2nc1NC(=O)C.O=C(O)CCC(=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: 11.3294 ± 0.0002 Å
• b: 13.7454 ± 0.0003 Å
• c: 15.9536 ± 0.0004 Å
• α: 112.029 ± 0.001°
• β: 90.006 ± 0.002°
• γ: 112.28 ± 0.001°
• Cell volume: 2101.56 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No