Information card for entry 2226459

Structure parameters

• Chemical name: 2-Oxo-4-trifluoromethyl-2<i>H</i>-chromen-7-yl 2-bromo-2-methylpropanoate
• Formula: C14 H10 Br F3 O4
• Calculated formula: C14 H10 Br F3 O4
• SMILES: BrC(C(=O)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F)(C)C
• Title of publication: 2-Oxo-4-trifluoromethyl-2<i>H</i>-chromen-7-yl 2-bromo-2-methylpropanoate
• Authors of publication: Haridharan, N.; Ramkumar, V.; Dhamodharan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1606
• a: 6.1842 ± 0.0004 Å
• b: 11.0297 ± 0.0006 Å
• c: 11.0619 ± 0.0007 Å
• α: 99.982 ± 0.002°
• β: 91.797 ± 0.002°
• γ: 104.387 ± 0.002°
• Cell volume: 717.61 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes