Information card for entry 4037226

Structure parameters

• Formula: C22 H25 Cl N2 O2
• Calculated formula: C22 H25 Cl N2 O2
• SMILES: Clc1cc(C(C(=O)N(CC)CC)c2c(OC)cccc2)c(c2cc[nH]c12)C
• Title of publication: Synthesis of Unsymmetrical Diaryl Acetamides, Benzofurans, Benzophenones, and Xanthenes by Transition-Metal-Free Oxidative Cross-Coupling of sp³ and sp² C-H Bonds.
• Authors of publication: Rathore, Vandana; Sattar, Moh; Kumar, Raushan; Kumar, Sangit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9206 - 9218
• a: 14.1543 ± 0.0006 Å
• b: 10.7829 ± 0.0005 Å
• c: 27.2987 ± 0.0011 Å
• α: 90°
• β: 103.799 ± 0.001°
• γ: 90°
• Cell volume: 4046.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No