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Information card for entry 4030210
Preview
| Coordinates | 4030210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 Br N O |
|---|---|
| Calculated formula | C19 H16 Br N O |
| SMILES | Brc1cc(ccc1)C(=O)C[C@@H](c1ccccc1)c1[nH]ccc1 |
| Title of publication | Enantioselective Friedel-Crafts alkylation of pyrrole with chalcones catalyzed by a dinuclear zinc catalyst. |
| Authors of publication | Hua, Yuan-Zhao; Han, Xing-Wang; Yang, Xiao-Chao; Song, Xixi; Wang, Min-Can; Chang, Jun-Biao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11690 - 11699 |
| a | 5.5979 ± 0.0009 Å |
| b | 16.633 ± 0.0016 Å |
| c | 8.6913 ± 0.0007 Å |
| α | 90° |
| β | 101.74 ± 0.011° |
| γ | 90° |
| Cell volume | 792.32 ± 0.16 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0798 |
| Weighted residual factors for all reflections included in the refinement | 0.0823 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4030210.cif |
| 178481 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030210.cif |
| 131393 | 2015-02-07 | cif/ Updating files of 4030210, 4030211 Original log message: Adding full bibliography for 4030210--4030211.cif. |
4030210.cif |
| 127709 | 2014-11-21 | cif/ Adding structures of 4030210 via cif-deposit CGI script. |
4030210.cif |
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