Information card for entry 4120893

Structure parameters

• Formula: C17 H16 Cl N O
• Calculated formula: C17 H16 Cl N O
• SMILES: Cl[C@H]1[C@H](N=C(O[C@@H]1c1ccccc1)c1ccccc1)C
• Title of publication: Kinetic Resolution of Unsaturated Amides in a Chlorocyclization Reaction: Concomitant Enantiomer Differentiation and Face Selective Alkene Chlorination by a Single Catalyst
• Authors of publication: Arvind Jaganathan; Richard J. Staples; Babak Borhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14806 - 14813
• a: 8.4539 ± 0.0001 Å
• b: 10.1172 ± 0.0001 Å
• c: 17.3198 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1481.36 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No