Information card for entry 7205437

Structure parameters

• Formula: C46 H36 F6 N8 O8 S2
• Calculated formula: C46 H36 F6 N8 O8 S2
• SMILES: c1(cccc2c1nc(NC(=O)C)s2)Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F.OC(=O)CCCCC(=O)O.c1(cccc2c1nc(NC(=O)C)s2)Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F
• 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: 5.113 ± 0.005 Å
• b: 15.131 ± 0.005 Å
• c: 15.413 ± 0.005 Å
• α: 108.414 ± 0.005°
• β: 94.125 ± 0.005°
• γ: 96.846 ± 0.005°
• Cell volume: 1115.7 ± 1.2 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: 0.1998
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2886
• Weighted residual factors for all reflections included in the refinement: 0.339
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No