Information card for entry 4101667

Structure parameters

• Formula: C21 H16 Br N O3
• Calculated formula: C21 H16 Br N O3
• SMILES: Brc1ccc2c([C@](C(=O)N2)(C)C(=O)OCc2cccc3ccccc23)c1
• 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: 5.6298 ± 0.0004 Å
• b: 8.2145 ± 0.0006 Å
• c: 37.372 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.3 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• 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: 0.0218
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No