Information card for entry 4038769

Structure parameters

• Chemical name: o-(E)-4-Chloro-2-(N,N'-di-p-tolylcarbamimidoyl)phenyl N,N-diethylcarbamate (
• Formula: C26 H28 Cl N3 O2
• Calculated formula: C26 H28 Cl N3 O2
• Title of publication: Experimental and Computational Study of the 1,5-O →N Carbamoyl Snieckus-Fries-Type Rearrangement.
• Authors of publication: Feberero, Claudia; Sedano, Carlos; Suárez-Pantiga, Samuel; López, Carlos Silva; Sanz, Roberto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12561 - 12578
• a: 12.1225 ± 0.0006 Å
• b: 12.8572 ± 0.0006 Å
• c: 15.2915 ± 0.0008 Å
• α: 90°
• β: 92.451 ± 0.002°
• γ: 90°
• Cell volume: 2381.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0875
• 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