Information card for entry 1559733

Structure parameters

• Formula: C16 H23 Cl N2 O3
• Calculated formula: C16 H23 Cl N2 O3
• SMILES: Cl[C@H](CNC(=O)c1ccc(OC)cc1)[C@H](NC(=O)C)CCC
• 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: 10.6148 ± 0.0002 Å
• b: 5.0773 ± 0.0001 Å
• c: 15.8871 ± 0.0003 Å
• α: 90°
• β: 104.929 ± 0.002°
• γ: 90°
• Cell volume: 827.33 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No