Information card for entry 4110710

Structure parameters

• Formula: C22 H22 Br N O6 S
• Calculated formula: C22 H22 Br N O6 S
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)N(C=C2)S(=O)(=O)c2ccc(cc2)OC)CC(=O)OCC)cc1
• Title of publication: Highly Enantioselective Azadiene Diels-Alder Reactions Catalyzed by Chiral N-Heterocyclic Carbenes
• Authors of publication: Ming He; Justin R. Struble; Jeffrey W. Bode
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8418 - 8420
• a: 23.22 ± 0.005 Å
• b: 8.3011 ± 0.0017 Å
• c: 11.212 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2161.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2414
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No