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Information card for entry 7116183
Preview
| Coordinates | 7116183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Cl N O |
|---|---|
| Calculated formula | C21 H16 Cl N O |
| SMILES | Clc1ccc(N/C=C(/c2ccccc2)C(=O)c2ccccc2)cc1 |
| Title of publication | Synthesis of enaminones and their difluoroboron complexes through domino aryl migration. |
| Authors of publication | Yang, Zheng; Jiang, Bo; Hao, Wen-Juan; Zhou, Peng; Tu, Shu-Jiang; Li, Guigen |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2014 |
| Journal volume | 51 |
| Journal issue | 7 |
| Pages of publication | 1267 - 1270 |
| a | 16.9201 ± 0.0015 Å |
| b | 10.043 ± 0.0009 Å |
| c | 19.7402 ± 0.0017 Å |
| α | 90° |
| β | 98.841 ± 0.002° |
| γ | 90° |
| Cell volume | 3314.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1623 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.2046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116183.cif |
| 180275 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61. |
7116183.cif |
| 129285 | 2015-01-01 | cif/ Adding structures of 7116182, 7116183 via cif-deposit CGI script. |
7116183.cif |
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Users of the data should acknowledge the original authors of the
structural data.