Information card for entry 7155570

Structure parameters

• Chemical name: (R)-Ethyl 4-(4-iodophenyl)-1-(4-methoxybenzyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate
• Formula: C27 H26 I N O3
• Calculated formula: C27 H26 I N O3
• SMILES: Ic1ccc([C@H]2C(=C(N(c3c2cccc3)Cc2ccc(OC)cc2)C)C(=O)OCC)cc1
• Title of publication: Brønsted acid-catalyzed, enantioselective synthesis of 1,4-dihydroquinoline-3-carboxylates via in situ generated ortho-quinone methide imines.
• Authors of publication: Hodík, Tomáš; Schneider, Christoph
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3706 - 3716
• a: 5.5901 ± 0.0001 Å
• b: 10.1207 ± 0.0002 Å
• c: 40.4585 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2288.97 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No