Information card for entry 7156185

Structure parameters

• Formula: C10 H13 Br N2 O
• Calculated formula: C10 H13 Br N2 O
• Title of publication: Metal-free C(sp²)-H functionalization of azoles: K₂CO₃/I₂-mediated oxidation, imination, and amination.
• Authors of publication: Das, Ranajit; Banerjee, Mainak; Rai, Rakesh Kumar; Karri, Ramesh; Roy, Gouriprasanna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 4243 - 4260
• a: 8.9971 ± 0.0005 Å
• b: 8.2161 ± 0.0005 Å
• c: 14.939 ± 0.0009 Å
• α: 90°
• β: 92.864 ± 0.002°
• γ: 90°
• Cell volume: 1102.93 ± 0.11 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No