Information card for entry 4025432

Structure parameters

• Common name: 1-O-Tosyl-2-(acetamido)phenol
• Formula: C15 H15 N O4 S
• Calculated formula: C15 H15 N O4 S
• SMILES: N(c1c(OS(=O)(=O)c2ccc(cc2)C)cccc1)C(=O)C
• Title of publication: Sulfonylation-Induced N- to O-Acetyl Migration in 2-Acetamidoethanol Derivatives
• Authors of publication: Takao Yamaguchi; Dusan Hesek; Mijoon Lee; Allen G. Oliver; Shahriar Mobashery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3515 - 3517
• a: 8.56 ± 0.0006 Å
• b: 8.7553 ± 0.0006 Å
• c: 10.5123 ± 0.0007 Å
• α: 110.471 ± 0.002°
• β: 97.296 ± 0.002°
• γ: 98.322 ± 0.002°
• Cell volume: 716.79 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0339
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No