Information card for entry 4026917

Structure parameters

• Formula: C14 H14 F3 N O5
• Calculated formula: C14 H14 F3 N O5
• SMILES: O1C(=N[C@@]([C@@H]1C(=O)OCC)(O)C(F)(F)F)c1ccc(cc1)OC.O1C(=N[C@]([C@H]1C(=O)OCC)(O)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: 9.5898 ± 0.0011 Å
• b: 15.653 ± 0.0015 Å
• c: 11.0541 ± 0.0013 Å
• α: 90°
• β: 115.637 ± 0.014°
• γ: 90°
• Cell volume: 1496 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No