Information card for entry 2017992

Structure parameters

• Chemical name: 3-pyridylmethyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5- oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
• Formula: C26 H24 F4 N2 O3
• Calculated formula: C26 H24 F4 N2 O3
• SMILES: Fc1c(C2C(=C(NC3=C2C(=O)C(CC3)(C)C)C)C(=O)OCc2cnccc2)cccc1C(F)(F)F
• Title of publication: Two 1,4-dihydropyridine derivatives with potential calcium-channel antagonist activity
• Authors of publication: Linden, Anthony; Şafak, Cihat; Şimşek, Rahime; Gündüz, Miyase G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o80 - o84
• a: 11.3696 ± 0.0002 Å
• b: 9.2177 ± 0.0002 Å
• c: 21.9577 ± 0.0003 Å
• α: 90°
• β: 92.5683 ± 0.0011°
• γ: 90°
• Cell volume: 2298.89 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0758
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes