Information card for entry 2020130

Structure parameters

• Chemical name: Ethyl 2-cyano-5-oxo-5-phenyl-3-(piperidin-1-yl)pent-2-enoate
• Formula: C19 H22 N2 O3
• Calculated formula: C19 H22 N2 O3
• SMILES: O(CC)C(=O)/C(=C(/N1CCCCC1)CC(=O)c1ccccc1)C#N
• Title of publication: Crystal structures of four δ-keto esters and a Cambridge Structural Database analysis of cyano‒halogen interactions
• Authors of publication: Kamal, Kulsoom; Maurya, Hardesh K.; Gupta, Atul; Vasudev, Prema G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 921 - 928
• a: 12.4152 ± 0.001 Å
• b: 8.9071 ± 0.0006 Å
• c: 16.5072 ± 0.0012 Å
• α: 90°
• β: 107.194 ± 0.002°
• γ: 90°
• Cell volume: 1743.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.101
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes