Information card for entry 4026308

Structure parameters

• Formula: C24 H22 Br F3 N2 O2
• Calculated formula: C24 H22 Br F3 N2 O2
• SMILES: Brc1ccc(NC(=O)[C@H]2CC=C[C@@H]3[C@H]2C(=O)N(CC3)Cc2ccccc2)cc1C(F)(F)F
• Title of publication: Resolution of Carboxylic Acids Using Copper(I)-Promoted Removal of Propargylic Esters under Neutral Conditions
• Authors of publication: Partha Ghosh; Jeffrey Aubé
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4168 - 4172
• a: 8.1547 ± 0.0002 Å
• b: 22.8614 ± 0.0004 Å
• c: 24.6075 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4587.52 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No