Information card for entry 7118752

Structure parameters

• Formula: C11 H12 Br N O4
• Calculated formula: C11 H12 Br N O4
• SMILES: Brc1ccc(c(C(=O)OCC(=O)N(C)C)c1)O
• Title of publication: Pd(II)/CuBr2 catalysed keto α-Csp3-H benzoxylation of N,N-dialkylamides directed by o-hydroxy groups.
• Authors of publication: Santra, Sourav Kumar; Banerjee, Arghya; Rajamanickam, Suresh; Khatun, Nilufa; Patel, Bhisma K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4501 - 4504
• a: 5.4464 ± 0.0003 Å
• b: 8.716 ± 0.0005 Å
• c: 25.2572 ± 0.0014 Å
• α: 90°
• β: 91.713 ± 0.004°
• γ: 90°
• Cell volume: 1198.44 ± 0.12 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: 0.0779
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No