Information card for entry 1554304

Structure parameters

• Formula: C17 H18 Cl N O2
• Calculated formula: C17 H18 Cl N O2
• SMILES: c1(ccc(cc1)[C@@H](CCCC(=O)Nc1ccccc1)O)Cl
• Title of publication: Highly enantioselective Ir/f-amphox-catalyzed hydrogenation of ketoamides: efficient access to chiral hydroxy amides
• Authors of publication: Hu, Yang; Yin, Xuguang; Chen, Ziyi; Dong, Xiu-Qin; Zhang, Xumu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 2000
• a: 5.9758 ± 0.0003 Å
• b: 8.5937 ± 0.0004 Å
• c: 15.7695 ± 0.0007 Å
• α: 90°
• β: 93.352 ± 0.002°
• γ: 90°
• Cell volume: 808.45 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No