Information card for entry 4121631

Structure parameters

• Formula: C24 H20 Br N O3
• Calculated formula: C24 H20 Br N O3
• SMILES: Brc1ccc(C(=O)N2[C@@](c3ccccc3)(c3ccccc3CC2)C(=O)OC)cc1
• Title of publication: Synthesis of 1,1-Disubstituted Tetrahydroisoquinolines by Lithiation and Substitution, with in Situ IR Spectroscopy and Configurational Stability Studies.
• Authors of publication: Li, Xiabing; Coldham, Iain
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5551
• a: 7.354 ± 0.003 Å
• b: 8.433 ± 0.003 Å
• c: 9.291 ± 0.003 Å
• α: 71.877 ± 0.007°
• β: 79.797 ± 0.007°
• γ: 69.628 ± 0.008°
• Cell volume: 511.8 ± 0.3 ų
• Cell temperature: 97 ± 2 K
• Ambient diffraction temperature: 97 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No