Information card for entry 4038772

Structure parameters

• Chemical name: O-4-Chloro-2-((2-fluorophenyl)carbamothioyl)phenyl N,N-diethylcarbamate
• Formula: C18 H17 Cl F N2 O2 S
• Calculated formula: C18 H17.3415 Cl F0.9885 N2 O2 S
• 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: 9.244 ± 0.0006 Å
• b: 12.1783 ± 0.0008 Å
• c: 16.9973 ± 0.0011 Å
• α: 88.74 ± 0.004°
• β: 82.005 ± 0.004°
• γ: 79.455 ± 0.004°
• Cell volume: 1862.9 ± 0.2 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No