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Information card for entry 4031559
Preview
| Coordinates | 4031559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 Cl N O3 |
|---|---|
| Calculated formula | C12 H12 Cl N O3 |
| SMILES | Cc1ccc(cc1)C(=O)N/C=C(/C(=O)OC)Cl |
| Title of publication | Stereoselective Chlorination and Bromination of Enamides and Enamines via an Electrostatic Attraction Effect Using (1,1-Diacetoxyiodo)benzene and a Halide Source. |
| Authors of publication | Xing, Linlin; Li, Chunbao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 20 |
| Pages of publication | 10000 - 10008 |
| a | 6.181 ± 0.004 Å |
| b | 7.296 ± 0.004 Å |
| c | 14.295 ± 0.009 Å |
| α | 104.493 ± 0.019° |
| β | 92.4 ± 0.03° |
| γ | 101.853 ± 0.019° |
| Cell volume | 607.9 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031559.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031559.cif |
| 170090 | 2015-11-06 | cif/ Updating files of 4031559 Original log message: Adding full bibliography for 4031559.cif. |
4031559.cif |
| 160969 | 2015-10-08 | cif/ Adding structures of 4031559 via cif-deposit CGI script. |
4031559.cif |
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Users of the data should acknowledge the original authors of the
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