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Information card for entry 2020130
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| Coordinates | 2020130.cif |
|---|---|
| Structure factors | 2020130.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181871 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/01 |
2020130.cif 2020130.hkl |
| 159067 | 2015-10-01 | cif/ hkl/ Adding structures of 2020130, 2020131, 2020132 via cif-deposit CGI script. |
2020130.cif 2020130.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.