Information card for entry 4038765

Structure parameters

• Chemical name: O-4-Chloro-2-(((4-methylphenyl)sulfonamido)(phenyl)methyl)phenyl N,N-diethylcarbamate
• Formula: C25 H27 Cl N2 O4 S
• Calculated formula: C25 H27 Cl N2 O4 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: 10.906 ± 0.0006 Å
• b: 13.6614 ± 0.0007 Å
• c: 16.6806 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No