Information card for entry 7117713

Structure parameters

• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: c1ccccc1C(=O)C(C)NC(=O)OCc1ccccc1
• Title of publication: The Mukaiyama aldol reaction of in situ generated nitrosocarbonyl compounds: selective C-N bond formation and N-O bond cleavage in one-pot for alpha-amination of ketones
• Authors of publication: Isai Ramakrishna; Gowri Sankar Grandhi; Harekrishna Sahoo; Mahiuddin Baidya
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13976
• a: 6.0589 ± 0.0004 Å
• b: 8.071 ± 0.0005 Å
• c: 15.6647 ± 0.001 Å
• α: 100.41 ± 0.004°
• β: 96.485 ± 0.004°
• γ: 93.141 ± 0.004°
• Cell volume: 746.38 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No