Information card for entry 2237699

Structure parameters

• Chemical name: Ethyl 4-(5-bromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C21 H24 Br N O4
• Calculated formula: C21 H24 Br N O4
• SMILES: CCOC(=O)C1=C(C)NC2=C(C1c1cc(Br)ccc1O)C(=O)CC(C2)(C)C
• Title of publication: Ethyl 4-(5-bromo-2-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Kurbanova, Malahat M.; Huseynov, Elnur Z.; Gurbanov, Atash V.; Maharramov, Abel M.; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o541
• a: 9.5969 ± 0.0003 Å
• b: 19.0805 ± 0.0005 Å
• c: 11.0678 ± 0.0003 Å
• α: 90°
• β: 97.387 ± 0.001°
• γ: 90°
• Cell volume: 2009.84 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes