Information card for entry 4129605

Structure parameters

• Common name: (3S,3aS,5R,6R,6aR)-6-Bromo-3-(trifluoromethyl)hexahydro -2H-3,5-methanocyclopenta[b]furan-2-one
• Formula: C9 H8 Br F3 O2
• Calculated formula: C9 H8 Br F3 O2
• SMILES: Br[C@H]1[C@@H]2OC(=O)[C@@]3(C[C@H]1C[C@H]23)C(F)(F)F
• Title of publication: Boron Tribromide-Assisted Chiral Phosphoric Acid Catalyst for a Highly Enantioselective Diels-Alder Reaction of 1,2-Dihydropyridines.
• Authors of publication: Hatano, Manabu; Goto, Yuta; Izumiseki, Atsuto; Akakura, Matsujiro; Ishihara, Kazuaki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13472 - 13475
• a: 6.365 ± 0.002 Å
• b: 12.061 ± 0.004 Å
• c: 12.52 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 961.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No