Information card for entry 7121994

Structure parameters

• Formula: C14 H10 Br N O2
• Calculated formula: C14 H10 Br N O2
• Title of publication: Experimental and computational studies on H₂O-promoted, Rh-catalyzed transient-ligand-free ortho-C(sp²)-H amidation of benzaldehydes with dioxazolones.
• Authors of publication: Ding, Jun; Jiang, Wei; Bai, He-Yuan; Ding, Tong-Mei; Gao, Dafang; Bao, Xiaoguang; Zhang, Shu-Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 64
• Pages of publication: 8889 - 8892
• a: 3.8787 ± 0.0001 Å
• b: 13.3741 ± 0.0004 Å
• c: 26.3417 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1366.45 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No