Information card for entry 1549237

Structure parameters

• Chemical name: 3-(2-(5-chloro-2-ethoxy-3-(isopropylthio)phenyl)-2-cyclohexylacetyl) oxazolidin-2-one
• Formula: C22 H30 Cl N O4 S
• Calculated formula: C22 H30 Cl N O4 S
• SMILES: Clc1cc(SC(C)C)c(OCC)c(C(C(=O)N2C(=O)OCC2)C2CCCCC2)c1
• 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: 12.0663 ± 0.0006 Å
• b: 10.1526 ± 0.0005 Å
• c: 18.2867 ± 0.001 Å
• α: 90°
• β: 103.196 ± 0.002°
• γ: 90°
• Cell volume: 2181.05 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No