Information card for entry 2238800

Structure parameters

• Common name: Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
• Chemical name: Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
• Formula: C15 H11 F3 O2 S
• Calculated formula: C15 H11 F3 O2 S
• SMILES: COC(=O)c1ccccc1Sc1ccc(cc1)C(F)(F)F
• Title of publication: Methyl 2-[4-(trifluoromethyl)phenylsulfanyl]benzoate
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1670
• a: 11.0675 ± 0.0005 Å
• b: 8.0429 ± 0.0003 Å
• c: 15.6614 ± 0.0007 Å
• α: 90°
• β: 96.654 ± 0.005°
• γ: 90°
• Cell volume: 1384.71 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No