Information card for entry 2229450

Structure parameters

• Chemical name: 2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone
• Formula: C15 H16 F3 N O2
• Calculated formula: C15 H16 F3 N O2
• SMILES: CC1CC(=C(C(=O)C1)C)Nc1ccc(cc1)OC(F)(F)F
• Title of publication: 2,5-Dimethyl-3-[4-(trifluoromethoxy)anilino]cyclohex-2-enone
• Authors of publication: North, Henry; Wutoh, Kwame; Odoom, M'egya K.; Karla, Pradeep; Scott, Kenneth R.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o603 - o604
• a: 6.10302 ± 0.00011 Å
• b: 8.39246 ± 0.00016 Å
• c: 28.2487 ± 0.0005 Å
• α: 90°
• β: 93.6941 ± 0.0016°
• γ: 90°
• Cell volume: 1443.87 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes