Information card for entry 4101668

Structure parameters

• Formula: C25 H20 Br N O3
• Calculated formula: C25 H20 Br N O3
• SMILES: Brc1ccc2N(C(=O)[C@@](c2c1)(C(=O)C)C)C(=O)C(c1ccccc1)c1ccccc1
• Title of publication: AcOLeDMAP and BnOLeDMAP: conformationally restricted nucleophilic catalysts for enantioselective rearrangement of indolyl acetates and carbonates.
• Authors of publication: Duffey, Trisha A.; Shaw, Scott A.; Vedejs, Edwin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 14 - 15
• a: 7.2377 ± 0.0018 Å
• b: 10.127 ± 0.003 Å
• c: 15.948 ± 0.004 Å
• α: 103.179 ± 0.003°
• β: 96.629 ± 0.003°
• γ: 109.845 ± 0.003°
• Cell volume: 1046.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0639
• 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