Information card for entry 1549238

Structure parameters

• Chemical name: 3-(2-phenyl-2-(4-(phenylthio)phenyl)acetyl)oxazolidin-2-one
• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• SMILES: S(c1ccc(C(C(=O)N2C(=O)OCC2)c2ccccc2)cc1)c1ccccc1
• Title of publication: Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a <i>meta</i>-selective rearrangement.
• Authors of publication: Maryasin, Boris; Kaldre, Dainis; Galaverna, Renan; Klose, Immo; Ruider, Stefan; Drescher, Martina; Kählig, Hanspeter; González, Leticia; Eberlin, Marcos N.; Jurberg, Igor D.; Maulide, Nuno
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 4124 - 4131
• a: 22.362 ± 0.013 Å
• b: 58.28 ± 0.03 Å
• c: 5.779 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7532 ± 8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No