Information card for entry 4026919

Structure parameters

• Formula: C13 H9 Br F3 N O3
• Calculated formula: C13 H9 Br F3 N O3
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)c1c(cccc1)Br
• 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: 11.6332 ± 0.0004 Å
• b: 7.956 ± 0.0002 Å
• c: 15.6028 ± 0.0004 Å
• α: 90°
• β: 111.752 ± 0.004°
• γ: 90°
• Cell volume: 1341.27 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.034
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No