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Information card for entry 1546227
Preview
| Coordinates | 1546227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H31 N O3 S |
|---|---|
| Calculated formula | C25 H31 N O3 S |
| SMILES | S(=O)(=O)(N(C1=C(CCC1OC1CCCCC1)c1ccccc1)C)c1ccc(cc1)C |
| Title of publication | Regioselective Functionalization of Enamides at the α-Carbon via Unsymmetrical 2-Amidoallyl Cations. |
| Authors of publication | Saputra, Mirza A.; Dange, Nitin S.; Cleveland, Alexander H.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 9 |
| Pages of publication | 2414 - 2417 |
| a | 9.2471 ± 0.0009 Å |
| b | 10.0565 ± 0.0009 Å |
| c | 12.1074 ± 0.0011 Å |
| α | 83.941 ± 0.005° |
| β | 76.636 ± 0.005° |
| γ | 83.733 ± 0.005° |
| Cell volume | 1085.11 ± 0.18 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546227.cif |
| 197372 | 2017-06-05 | cif/ Adding structures of 1546227 via cif-deposit CGI script. |
1546227.cif |
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Users of the data should acknowledge the original authors of the
structural data.