Information card for entry 7118497

Structure parameters

• Formula: C16 H16 Br N O
• Calculated formula: C16 H16 Br N O
• SMILES: Brc1ccc(cc1)NC(C(=O)c1ccc(cc1)C)C
• Title of publication: Brønsted acid mediated N-O bond cleavage for α-amination of ketones through the aromatic nitroso aldol reaction.
• Authors of publication: Ramakrishna, Isai; Sahoo, Harekrishna; Baidya, Mahiuddin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 15
• Pages of publication: 3215 - 3218
• a: 12.4037 ± 0.0004 Å
• b: 9.4552 ± 0.0003 Å
• c: 13.0281 ± 0.0005 Å
• α: 90°
• β: 100.594 ± 0.0017°
• γ: 90°
• Cell volume: 1501.88 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No