Information card for entry 1549239

Structure parameters

• Chemical name: 3-(1-cyclohexyl-2-oxo-2-(2-oxooxazolidin-3-yl)ethyl)-2-(methylthio)phenyl acetate
• Formula: C20 H25 N O5 S
• Calculated formula: C20 H25 N O5 S
• SMILES: S(c1c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)cccc1OC(=O)C)C
• 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: 11.7592 ± 0.0013 Å
• b: 10.1198 ± 0.001 Å
• c: 32.161 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3827.2 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No