Information card for entry 7159085

Structure parameters

• Chemical name: C20H14N2O3
• Formula: C20 H14 N2 O3
• Calculated formula: C20 H14 N2 O3
• SMILES: O1c2c(c3c(C1=O)ccc(/N=N/c1ccccc1)c3)ccc(OC)c2
• Title of publication: Pd(II)-catalyzed selective β-C-H functionalization of azobenzene carboxamides.
• Authors of publication: Padmavathi, Rayavarapu; Babu, Srinivasarao Arulananda
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 13
• Pages of publication: 2689 - 2694
• a: 8.6384 ± 0.0009 Å
• b: 19.8168 ± 0.0019 Å
• c: 9.4404 ± 0.0011 Å
• α: 90°
• β: 99.588 ± 0.01°
• γ: 90°
• Cell volume: 1593.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No