Information card for entry 4038766

Structure parameters

• Chemical name: O-4-Methoxy-2-(phenylcarbamothioyl)phenyl N,N-diethylcarbamate
• Formula: C19 H22 N2 O3 S
• Calculated formula: C19 H22 N2 O3 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: 8.596 ± 0.003 Å
• b: 10.656 ± 0.004 Å
• c: 11.508 ± 0.004 Å
• α: 107.17 ± 0.004°
• β: 97.829 ± 0.004°
• γ: 103.488 ± 0.004°
• Cell volume: 955.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No