Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020132
Preview
| Coordinates | 2020132.cif |
|---|---|
| Structure factors | 2020132.hkl |
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| 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 |
2020132.cif 2020132.hkl |
| 159067 | 2015-10-01 | cif/ hkl/ Adding structures of 2020130, 2020131, 2020132 via cif-deposit CGI script. |
2020132.cif 2020132.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.