Information card for entry 2020132

Structure parameters

• Chemical name: Ethyl 5-(4-chlorophenyl)-2-cyano-5-oxo-3-(piperidin-1-yl)pent-2-enoate
• Formula: C19 H21 Cl N2 O3
• Calculated formula: C19 H21 Cl N2 O3
• SMILES: Clc1ccc(C(=O)C/C(=C(\C(=O)OCC)C#N)N2CCCCC2)cc1
• 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: 4.952 ± 0.0003 Å
• b: 13.6151 ± 0.0007 Å
• c: 25.8916 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1745.66 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes