Information card for entry 2206424

Structure parameters

• Chemical name: 3-trans-Bromo-5-cis-fluoro-2,6,6-trimethyl-2-phenyltetrahydropyran
• Formula: C14 H18 Br F O
• Calculated formula: C14 H18 Br F O
• SMILES: [C@]1([C@H](C[C@@H](C(C)(C)O1)F)Br)(C)c1ccccc1.[C@@]1([C@@H](C[C@H](C(C)(C)O1)F)Br)(C)c1ccccc1
• Title of publication: 3-<i>trans</i>-Bromo-5-<i>cis</i>-fluoro-2,6,6-trimethyl-2-phenyltetrahydropyran
• Authors of publication: Hartung, Jens; Greb, Marco; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2770 - o2771
• a: 9.41 ± 0.001 Å
• b: 12.605 ± 0.001 Å
• c: 23.229 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2755.3 ± 0.4 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1133
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1661
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes