Information card for entry 7117714

Structure parameters

• Formula: C12 H12 Cl3 N O3
• Calculated formula: C12 H12 Cl3 N O3
• SMILES: c1ccccc1C(=O)C(C)NC(=O)OCC(Cl)(Cl)Cl
• 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: 8.6581 ± 0.0005 Å
• b: 11.8588 ± 0.0008 Å
• c: 14.7395 ± 0.001 Å
• α: 101.56 ± 0.003°
• β: 104.761 ± 0.002°
• γ: 90.004 ± 0.003°
• Cell volume: 1431.65 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No