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Information card for entry 4030167
Preview
| Coordinates | 4030167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 Br N2 O3 |
|---|---|
| Calculated formula | C18 H21 Br N2 O3 |
| SMILES | Brc1ccc(C(=O)N/N=C2/[C@@](CCC(=C2)C)(C)C(=O)OCC)cc1 |
| Title of publication | Asymmetric enamine catalysis with β-ketoesters by chiral primary amine: divergent stereocontrol modes. |
| Authors of publication | Xu, Changming; Zhang, Long; Luo, Sanzhong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 23 |
| Pages of publication | 11517 - 11526 |
| a | 7.425 ± 0.002 Å |
| b | 29.523 ± 0.007 Å |
| c | 8.348 ± 0.002 Å |
| α | 90° |
| β | 107.871 ± 0.004° |
| γ | 90° |
| Cell volume | 1741.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0422 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0802 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
4030167.cif |
| 178480 | 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 4/03/01. |
4030167.cif |
| 131395 | 2015-02-07 | cif/ Updating files of 4030167 Original log message: Adding full bibliography for 4030167.cif. |
4030167.cif |
| 127432 | 2014-11-16 | cif/ Adding structures of 4030167 via cif-deposit CGI script. |
4030167.cif |
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Users of the data should acknowledge the original authors of the
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