Information card for entry 4038767

Structure parameters

• Chemical name: O-4-Chloro-2-((3-chlorophenyl)carbamoyl)phenyl N,N-diethylcarbamate
• Formula: C18 H18 Cl2 N2 O3
• Calculated formula: C18 H18 Cl2 N2 O3
• 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: 13.8795 ± 0.0016 Å
• b: 11.3828 ± 0.0013 Å
• c: 23.518 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3715.6 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No