Information card for entry 7117715

Structure parameters

• Formula: C15 H16 Cl3 N O3
• Calculated formula: C15 H16 Cl3 N O3
• SMILES: c1ccccc1C(=O)C1(CCCC1)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: 6.0347 ± 0.0002 Å
• b: 11.3911 ± 0.0004 Å
• c: 13.0283 ± 0.0004 Å
• α: 67.611 ± 0.002°
• β: 89.839 ± 0.002°
• γ: 85.877 ± 0.002°
• Cell volume: 825.64 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No