Information card for entry 4128623

Structure parameters

• Chemical name: 2-bromo-3-(naphthalen-2-yl)pent-4-en-1-yl (4-bromophenyl)carbamate
• Formula: C22 H19 Br2 N O2
• Calculated formula: C22 H19 Br2 N O2
• SMILES: Brc1ccc(NC(=O)OC[C@@H](Br)[C@@H](C=C)c2cc3ccccc3cc2)cc1
• Title of publication: Iridium-Catalyzed Enantioselective Allylic Substitution with Aqueous Solutions of Nucleophiles.
• Authors of publication: Sandmeier, Tobias; Goetzke, F. Wieland; Krautwald, Simon; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12212 - 12218
• a: 17.9521 ± 0.0002 Å
• b: 17.9521 ± 0.0002 Å
• c: 12.3975 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3995.44 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No