Information card for entry 1559734

Structure parameters

• Formula: C15 H20 Br Cl N2 O2
• Calculated formula: C15 H20 Br Cl N2 O2
• SMILES: Brc1ccc(C(=O)NC[C@@H](Cl)[C@@H](NC(=O)C)CCC)cc1
• Title of publication: Ritter-enabled catalytic asymmetric chloroamidation of olefins.
• Authors of publication: Steigerwald, Daniel C.; Soltanzadeh, Bardia; Sarkar, Aritra; Morgenstern, Cecilia C.; Staples, Richard J.; Borhan, Babak
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1834 - 1842
• a: 4.9505 ± 0.0002 Å
• b: 8.582 ± 0.0003 Å
• c: 19.942 ± 0.0006 Å
• α: 88.027 ± 0.002°
• β: 85.435 ± 0.002°
• γ: 89.121 ± 0.002°
• Cell volume: 843.98 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No