Information card for entry 4507134

Structure parameters

• Formula: C14 H16 Br N O3
• Calculated formula: C14 H16 Br N O3
• SMILES: Brc1cc2[C@@H]3OCC[C@@H]3[C@@H](Nc2cc1)C(=O)OCC
• Title of publication: Application of a catalytic asymmetric Povarov reaction using chiral ureas to the synthesis of a tetrahydroquinoline library.
• Authors of publication: Gerard, Baudouin; O'Shea, Morgan Welzel; Donckele, Etienne; Kesavan, Sarathy; Akella, Lakshmi B.; Xu, Hao; Jacobsen, Eric N.; Marcaurelle, Lisa A.
• Journal of publication: ACS combinatorial science
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 621 - 630
• a: 5.6996 ± 0.0006 Å
• b: 12.8774 ± 0.0013 Å
• c: 18.4471 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1353.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No