Information card for entry 7153913

Structure parameters

• Formula: C18 H19 Cl N2 O3
• Calculated formula: C18 H19 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2Nc3c(C(=O)[C@H]2C(=O)N(C)C)cccc3)cc1.O.Clc1ccc([C@H]2Nc3c(C(=O)[C@@H]2C(=O)N(C)C)cccc3)cc1.O
• Title of publication: Enantioselective one-pot synthesis of dihydroquinolones via BINOL-derived Lewis acid catalysis.
• Authors of publication: Knipe, Peter C.; Smith, Martin D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 28
• Pages of publication: 5094 - 5097
• a: 12.5878 ± 0.0002 Å
• b: 9.3875 ± 0.0002 Å
• c: 14.5609 ± 0.0003 Å
• α: 90°
• β: 98.3672 ± 0.0008°
• γ: 90°
• Cell volume: 1702.32 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No