Information card for entry 2236911

Structure parameters

• Chemical name: Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8- hexahydroquinoline-3-carboxylate
• Formula: C23 H25 Br N2 O3
• Calculated formula: C23 H25 Br N2 O3
• SMILES: Brc1cc2c(C3C4=C(NC(=C3C(=O)OCC)C)CCC(C4=O)(C)C)c[nH]c2cc1
• Title of publication: Ethyl 4-(5-bromo-1<i>H</i>-indol-3-yl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Authors of publication: Gündüz, Miyase Gözde; Butcher, Ray J.; Öztürk Yildirim, Sema; El-Khouly, Ahmed; Şafak, Cihat; Şimşek, Rahime
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3404 - o3405
• a: 14.0044 ± 0.0006 Å
• b: 16.8802 ± 0.0005 Å
• c: 18.8341 ± 0.0007 Å
• α: 90°
• β: 105.582 ± 0.004°
• γ: 90°
• Cell volume: 4288.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes