Information card for entry 4121527

Structure parameters

• Formula: C20 H23 Br N2 O
• Calculated formula: C20 H23 Br N2 O
• SMILES: Brc1c([C@@H]([C@H](N(C)C)C(=O)NCc2ccccc2)C=C)cccc1
• Title of publication: An isothiourea-catalyzed asymmetric [2,3]-rearrangement of allylic ammonium ylides.
• Authors of publication: West, Thomas H.; Daniels, David S. B.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 12
• Pages of publication: 4476 - 4479
• a: 8.0386 ± 0.0016 Å
• b: 9.6277 ± 0.0019 Å
• c: 24.585 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.7 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0257
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No