Information card for entry 7156924

Structure parameters

• Formula: C9 H8 Br N O3
• Calculated formula: C9 H8 Br N O3
• Title of publication: The palladium(ii)-catalyzed regioselective ortho-C-H bromination/iodination of arylacetamides with in situ generated imidic acid as the directing group: mechanistic exploration.
• Authors of publication: Jaiswal, Yogesh; Kumar, Yogesh; Kumar, Amit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 6809 - 6820
• a: 11.507 ± 0.004 Å
• b: 4.843 ± 0.0018 Å
• c: 17.18 ± 0.006 Å
• α: 90°
• β: 100.591 ± 0.009°
• γ: 90°
• Cell volume: 941.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No