Information card for entry 4122263

Structure parameters

• Formula: C21 H22 Br N O3
• Calculated formula: C21 H22 Br N O3
• SMILES: Brc1cc(C[C@@H]2C(=O)N(c3c(C2)cccc3)C(=O)OC(C)(C)C)ccc1
• Title of publication: Enantioselective annulations for dihydroquinolones by in situ generation of azolium enolates.
• Authors of publication: Lee, Anna; Younai, Ashkaan; Price, Christopher K.; Izquierdo, Javier; Mishra, Rama K.; Scheidt, Karl A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10589 - 10592
• a: 7.5638 ± 0.0002 Å
• b: 13.0804 ± 0.0003 Å
• c: 19.4333 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1922.68 ± 0.08 ų
• Cell temperature: 99.96 K
• Ambient diffraction temperature: 99.96 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: 0.0217
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No