Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020131
Preview
Coordinates | 2020131.cif |
---|---|
Structure factors | 2020131.hkl |
Original paper (by DOI) | HTML |
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 Å3 |
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 |
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 |
2020131.cif 2020131.hkl |
159067 | 2015-10-01 | cif/ hkl/ Adding structures of 2020130, 2020131, 2020132 via cif-deposit CGI script. |
2020131.cif 2020131.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.