Information card for entry 4026915

Structure parameters

• Formula: C13 H13 Br F3 N O5
• Calculated formula: C13 H13 Br F3 N O5
• SMILES: Brc1ccc(C(=O)NC(C(=O)OCC)C(C(F)(F)F)(O)O)cc1
• 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: 7.1571 ± 0.0004 Å
• b: 8.4227 ± 0.0004 Å
• c: 13.3083 ± 0.0008 Å
• α: 98.186 ± 0.005°
• β: 100.888 ± 0.005°
• γ: 96.356 ± 0.004°
• Cell volume: 771.93 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No