Information card for entry 7156184

Structure parameters

• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• 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: 4.6419 ± 0.0003 Å
• b: 24.9757 ± 0.0017 Å
• c: 9.3367 ± 0.0006 Å
• α: 90°
• β: 97.371 ± 0.002°
• γ: 90°
• Cell volume: 1073.5 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1274
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No