Information card for entry 2020131

Structure parameters

• Chemical name: Ethyl 2-cyano-5-(4-methoxyphenyl)-5-oxo-3-(piperidin-1-yl)pent-2-enoate
• Formula: C20 H24 N2 O4
• Calculated formula: C20 H24 N2 O4
• SMILES: O(CC)C(=O)/C(=C(N1CCCCC1)\CC(=O)c1ccc(OC)cc1)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: 8.3337 ± 0.0007 Å
• b: 8.6333 ± 0.0007 Å
• c: 24.7075 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1777.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes