Information card for entry 4035880

Structure parameters

• Formula: C15 H15 Br F3 N O3
• Calculated formula: C15 H15 Br F3 N O3
• SMILES: Brc1c([C@@]2(O/C=N/[C@@H]2C(=O)OC(C)(C)C)C(F)(F)F)cccc1
• 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: 8.7236 ± 0.0005 Å
• b: 11.9043 ± 0.0004 Å
• c: 8.7256 ± 0.0004 Å
• α: 90°
• β: 118.539 ± 0.007°
• γ: 90°
• Cell volume: 796.04 ± 0.08 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No