Information card for entry 2011372

Structure parameters

• Formula: C14 H14 Br F3 O2
• Calculated formula: C14 H14 Br F3 O2
• SMILES: Brc1ccc(cc1)CC(O)(C(F)(F)F)C1=COCCC1
• Title of publication: 3-(4-Bromophenyl)-2-(3,4-dihydro-2<i>H</i>-pyran-5-yl)-1,1,1-trifluoropropan-2-ol
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: e405 - e405
• a: 7.9539 ± 0.0016 Å
• b: 9.5523 ± 0.0019 Å
• c: 10.695 ± 0.002 Å
• α: 97.61 ± 0.03°
• β: 110.44 ± 0.03°
• γ: 104.17 ± 0.03°
• Cell volume: 716.7 ± 0.3 ų
• Cell 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 significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes