Information card for entry 4035879

Structure parameters

• Formula: C11 H11 Br F3 N O3
• Calculated formula: C11 H11 Br F3 N O3
• SMILES: Brc1cccc([C@@](O)(C(F)(F)F)[C@H](N)C(=O)OC)c1
• Title of publication: Enantioselective Synthesis of 5-Trifluoromethyl-2-oxazolines under Dual Silver/Organocatalysis.
• Authors of publication: Martínez-Pardo, Pablo; Blay, Gonzalo; Vila, Carlos; Sanz-Marco, Amparo; Muñoz, M Carmen; Pedro, José R
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 1
• Pages of publication: 314 - 325
• a: 5.7871 ± 0.0002 Å
• b: 13.5493 ± 0.0006 Å
• c: 16.8357 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.11 ± 0.09 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No