Information card for entry 7205446

Structure parameters

• Formula: C44 H29 F6 N8 O8 S2
• Calculated formula: C44 H29 F6 N8 O8 S2
• SMILES: s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)NC(=O)C.s1c(nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F)NC(=O)C.O=C([O-])/C=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: 9.396 ± 0.006 Å
• b: 13.535 ± 0.008 Å
• c: 17.036 ± 0.01 Å
• α: 104.757 ± 0.008°
• β: 91.076 ± 0.007°
• γ: 90.354 ± 0.008°
• Cell volume: 2095 ± 2 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: 0.2087
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for significantly intense reflections: 0.2283
• Weighted residual factors for all reflections included in the refinement: 0.2929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No