Information card for entry 4026920

Structure parameters

• Formula: C14 H12 F3 N O4
• Calculated formula: C14 H12 F3 N O4
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)c1ccc(cc1)OC
• Title of publication: Diverse Trifluoromethyl Heterocycles from a Single Precursor
• Authors of publication: Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1396 - 1405
• a: 7.856 ± 0.0014 Å
• b: 8.957 ± 0.002 Å
• c: 10.209 ± 0.003 Å
• α: 91.807 ± 0.019°
• β: 98.09 ± 0.018°
• γ: 101.202 ± 0.017°
• Cell volume: 696.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1346
• Residual factor for significantly intense reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.3485
• Weighted residual factors for all reflections included in the refinement: 0.3692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.491
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No