Information card for entry 7156186

Structure parameters

• Formula: C21 H14 Cl N3 O
• Calculated formula: C21 H14 Cl N3 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: 5.07 ± 0.004 Å
• b: 20.668 ± 0.016 Å
• c: 16 ± 0.013 Å
• α: 90°
• β: 93.39 ± 0.02°
• γ: 90°
• Cell volume: 1674 ± 2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.2245
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.31
• Weighted residual factors for all reflections included in the refinement: 0.3965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No