Information card for entry 4104635

Structure parameters

• Formula: C15 H15 Br N2 O3 S
• Calculated formula: C15 H15 Br N2 O3 S
• SMILES: Brc1ccc(S(=O)(=O)N2N=C([C@]3(C2=O)C(=C)CCC3)C)cc1
• Title of publication: Brønsted Base/Lewis Acid Cooperative Catalysis in the Enantioselective Conia-Ene Reaction
• Authors of publication: Ting Yang; Alessandro Ferrali; Filippo Sladojevich; Leonie Campbell; Darren J. Dixon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 9140 - 9141
• a: 9.5181 ± 0.0017 Å
• b: 8.1566 ± 0.0016 Å
• c: 20.525 ± 0.004 Å
• α: 90°
• β: 101.954 ± 0.004°
• γ: 90°
• Cell volume: 1558.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No