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Information card for entry 4104790
Preview
| Coordinates | 4104790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 Br N O2 |
|---|---|
| Calculated formula | C24 H20 Br N O2 |
| SMILES | Brc1ccc(cc1)C1=C[C@@](OC)(C(=O)N1Cc1ccccc1)c1ccccc1 |
| Title of publication | Cr(III)(salen)Cl Catalyzed Enantioselective Intramolecular Addition of Tertiary Enamides to Ketones: A General Access to Enantioenriched 1H-Pyrrol-2(3H)-one Derivatives Bearing a Hydroxylated Quaternary Carbon Atom |
| Authors of publication | Luo Yang; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 10390 - 10391 |
| a | 8.4421 ± 0.0017 Å |
| b | 10.189 ± 0.002 Å |
| c | 12.446 ± 0.003 Å |
| α | 90° |
| β | 104.63 ± 0.03° |
| γ | 90° |
| Cell volume | 1035.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0773 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0503 |
| Weighted residual factors for all reflections included in the refinement | 0.0586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.651 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104790.cif |
| 178793 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/47. |
4104790.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104790.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104790.cif |
| 29820 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104790 via cif-deposit CGI script. |
4104790.cif |
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