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Information card for entry 7052825
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| Coordinates | 7052825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ethyl (2Z)-2-cyano-3-((3-fluoro-4-methoxyphenyl)amino)prop-2- enoate |
|---|---|
| Chemical name | ethyl (2Z)-2-cyano-3-[(3-fluoro-4-methoxyphenyl)amino]prop-2-enoate |
| Formula | C13 H13 F N2 O3 |
| Calculated formula | C13 H13 F N2 O3 |
| SMILES | Fc1cc(N/C=C(/C#N)C(=O)OCC)ccc1OC |
| Title of publication | C⋯π interaction of non-hydrogen bond type |
| Authors of publication | Zhang, Zhenfeng; Tong, Hongbo; Wu, Yanbo; Zhang, Guisheng |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 1 |
| Pages of publication | 44 |
| a | 7.1447 ± 0.0009 Å |
| b | 7.5795 ± 0.0009 Å |
| c | 13.441 ± 0.0016 Å |
| α | 83.394 ± 0.002° |
| β | 78.094 ± 0.002° |
| γ | 70.208 ± 0.002° |
| Cell volume | 669.34 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052825.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052825.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052825.cif |
| 33593 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052825 via cif-deposit CGI script. |
7052825.cif |
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Users of the data should acknowledge the original authors of the
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