Information card for entry 4129604

Structure parameters

• Common name: (3R,3aS,6R,7S,7aS)-Phenyl-3,7-dibromo-2-oxohexahydro -3,6-methanofuro[3,2-b]pyridine-4(2H)-carboxylate
• Formula: C15 H13 Br2 N O4
• Calculated formula: C15 H13 Br2 N O4
• SMILES: Br[C@H]1[C@H]2CN(C(=O)Oc3ccccc3)[C@H]3[C@@H]1OC(=O)[C@@]3(Br)C2
• 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: 8.8931 ± 0.0017 Å
• b: 22.261 ± 0.004 Å
• c: 7.8277 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No