Information card for entry 7159173

Structure parameters

• Chemical name: (S)-3-(4-chlorophenyl)-4-methyloxazolidin-2-one
• Formula: C10 H10 Cl N O2
• Calculated formula: C10 H10 Cl N O2
• SMILES: Clc1ccc(N2C(=O)OC[C@@H]2C)cc1
• Title of publication: Ligand-free Ullmann-type arylation of oxazolidinones by diaryliodonium salts.
• Authors of publication: Podrezova, Ekaterina V.; Okhina, Alina A.; Rogachev, Artem D.; Baykov, Sergey V.; Kirschning, Andreas; Yusubov, Mekhman S.; Soldatova, Natalia S.; Postnikov, Pavel S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1952 - 1957
• a: 5.5304 ± 0.0001 Å
• b: 8.5314 ± 0.0002 Å
• c: 10.1412 ± 0.0002 Å
• α: 90°
• β: 93.371 ± 0.002°
• γ: 90°
• Cell volume: 477.655 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No