Information card for entry 1505410

Structure parameters

• Formula: C23 H16 Br2 F3 N O
• Calculated formula: C23 H16 Br2 F3 N O
• SMILES: Brc1ccc(cc1)[C@@]1([C@H](c2ccc(NC(=O)c3ccc(cc3)Br)cc2)C1)C(F)(F)F
• Title of publication: Enantioselective synthesis of trifluoromethyl-substituted cyclopropanes.
• Authors of publication: Denton, Justin R.; Sukumaran, Dinesh; Davies, Huw M. L.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 2625 - 2628
• a: 13.532 ± 0.0005 Å
• b: 5.4471 ± 0.0002 Å
• c: 15.2633 ± 0.0006 Å
• α: 90°
• β: 113.234 ± 0.001°
• γ: 90°
• Cell volume: 1033.82 ± 0.07 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No