Information card for entry 2017991

Structure parameters

• Chemical name: benzyl 4-(3-chloro-2-fluorophenyl)-2-methyl-5-oxo-4,5,6,7-tetrahydro- 1<i>H</i>-cyclopenta[<i>b</i>]pyridine-3-carboxylate
• Formula: C23 H19 Cl F N O3
• Calculated formula: C23 H19 Cl F N O3
• SMILES: Clc1c(F)c(C2C(=C(NC3=C2C(=O)CC3)C)C(=O)OCc2ccccc2)ccc1
• 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: 10.7944 ± 0.0002 Å
• b: 13.5205 ± 0.0003 Å
• c: 14.0573 ± 0.0003 Å
• α: 90°
• β: 104.238 ± 0.0013°
• γ: 90°
• Cell volume: 1988.58 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes