Information card for entry 4127788

Structure parameters

• Formula: C19 H20 Br N O2 S
• Calculated formula: C19 H20 Br N O2 S
• SMILES: Brc1ccc(S(=O)(=O)N2CCC[C@]2(C=C)Cc2ccccc2)cc1
• Title of publication: Enantioselective Aza-Heck Cyclizations of N-(Tosyloxy)carbamates: Synthesis of Pyrrolidines and Piperidines.
• Authors of publication: Ma, Xiaofeng; Hazelden, Ian R.; Langer, Thomas; Munday, Rachel H.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3356 - 3360
• a: 7.8351 ± 0.0006 Å
• b: 13.23 ± 0.001 Å
• c: 8.4949 ± 0.0007 Å
• α: 90°
• β: 92.544 ± 0.004°
• γ: 90°
• Cell volume: 879.7 ± 0.12 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: 0.0199
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No