Information card for entry 1548457

Structure parameters

• Formula: C27 H21 N O2
• Calculated formula: C27 H21 N O2
• SMILES: c12ccccc1CC[C@@]1([C@@H](c3ccccc3)OC(=O)N21)c1cc2ccccc2cc1.c12ccccc1CC[C@]1([C@H](c3ccccc3)OC(=O)N21)c1cc2ccccc2cc1
• Title of publication: Synthesis and kinetic resolution of substituted tetrahydroquinolines by lithiation then electrophilic quench.
• Authors of publication: Carter, Nicholas; Li, Xiabing; Reavey, Lewis; Meijer, Anthony J. H. M.; Coldham, Iain
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1352 - 1357
• a: 7.9717 ± 0.0003 Å
• b: 9.2791 ± 0.0004 Å
• c: 14.2492 ± 0.0006 Å
• α: 95.3798 ± 0.0016°
• β: 105.336 ± 0.0017°
• γ: 98.2795 ± 0.0016°
• Cell volume: 996.24 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No