Information card for entry 2019629

Structure parameters

• Chemical name: Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C21 H24 Br N O3
• Calculated formula: C21 H24 Br N O3
• SMILES: Brc1ccc(C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C(=O)OCC)cc1
• Title of publication: The effect of bromine scanning around the phenyl group of 4-phenylquinolone derivatives
• Authors of publication: Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 18.0371 ± 0.0004 Å
• b: 15.4309 ± 0.0003 Å
• c: 14.2604 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3969.08 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes