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Information card for entry 7055079
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| Coordinates | 7055079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ethyl (2Z)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate |
|---|---|
| Formula | C12 H11 Br N2 O2 |
| Calculated formula | C12 H11 Br N2 O2 |
| SMILES | Brc1ccc(N/C=C(/C#N)C(=O)OCC)cc1 |
| Title of publication | An unusual CC⋯CO interaction in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates |
| Authors of publication | Zhang, Zhenfeng; Ma, Nana; Xuan, Xiaopeng |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 1 |
| Pages of publication | 85 |
| a | 7.4955 ± 0.0011 Å |
| b | 7.5254 ± 0.0011 Å |
| c | 12.0645 ± 0.0017 Å |
| α | 80.285 ± 0.002° |
| β | 86.767 ± 0.002° |
| γ | 67.729 ± 0.002° |
| Cell volume | 620.7 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
7055079.cif |
| 176130 | 2016-02-05 | cif/ Updating files of 7055079 Original log message: Adding full bibliography for 7055079.cif. |
7055079.cif |
| 153573 | 2015-08-21 | cif/ Adding structures of 7055079 via cif-deposit CGI script. |
7055079.cif |
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Users of the data should acknowledge the original authors of the
structural data.