Information card for entry 4132010

Structure parameters

• Formula: C13 H19 Br F6 O2
• Calculated formula: C13 H19 Br F6 O2
• SMILES: Br[C@H]1C([C@H]([C@](OC(C(F)(F)F)C(F)(F)F)(CC1)C)CO)(C)C.Br[C@@H]1C([C@@H]([C@@](OC(C(F)(F)F)C(F)(F)F)(CC1)C)CO)(C)C
• Title of publication: NXS, Morpholine, and HFIP: The Ideal Combination for Biomimetic Haliranium-Induced Polyene Cyclizations.
• Authors of publication: Arnold, Andreas M.; Pöthig, Alexander; Drees, Markus; Gulder, Tanja
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 12
• Pages of publication: 4344 - 4353
• a: 7.071 ± 0.002 Å
• b: 21.45 ± 0.008 Å
• c: 10.258 ± 0.003 Å
• α: 90°
• β: 95.885 ± 0.015°
• γ: 90°
• Cell volume: 1547.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No