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Information card for entry 7117755
Preview
| Coordinates | 7117755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H28 N2 O3 S |
|---|---|
| Calculated formula | C25 H28 N2 O3 S |
| SMILES | S(=O)(=O)(NC(C(=O)c1ccccc1)c1ccc(N(CC)CC)cc1)c1ccc(cc1)C |
| Title of publication | An iodine(III) mediated oxidative rearrangement of enamines: efficient synthesis of alpha-amino ketones |
| Authors of publication | Dongari Yadagiri; Pazhamalai Anbarasan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14203 |
| a | 10.9399 ± 0.0018 Å |
| b | 21.02 ± 0.004 Å |
| c | 20.547 ± 0.004 Å |
| α | 90° |
| β | 98.769 ± 0.006° |
| γ | 90° |
| Cell volume | 4669.7 ± 1.5 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| 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. |
7117755.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. |
7117755.cif |
| 171425 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
7117755.cif |
| 153937 | 2015-09-04 | cif/ Adding structures of 7117755 via cif-deposit CGI script. |
7117755.cif |
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Users of the data should acknowledge the original authors of the
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