Information card for entry 7159303

Structure parameters

• Chemical name: 4b-pCl
• Formula: C10 H9 Br Cl N O2
• Calculated formula: C10 H9 Br Cl N O2
• SMILES: BrC[C@]1(OC(=O)NC1)c1ccc(Cl)cc1
• Title of publication: Catalytic asymmetric CO₂ utilization reaction for the enantioselective synthesis of chiral 2-oxazolidinones.
• Authors of publication: Nishiyori, Ryuichi; Mori, Taiki; Shirakawa, Seiji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 4002 - 4006
• a: 5.4791 ± 0.0001 Å
• b: 14.148 ± 0.0004 Å
• c: 27.7407 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.41 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No