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Information card for entry 4027672
Preview
| Coordinates | 4027672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O2 S |
|---|---|
| Calculated formula | C16 H17 N O2 S |
| SMILES | S(=O)(CC(=O)Nc1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Switchable Palladium-Catalyst Reaction of Bromomethyl Sulfoxides, CO, and N-Nucleophiles: Aminocarbonylation at Csp3 versus Oxidative Carbonylation of Amines |
| Authors of publication | Cristian Mollar; Carmen Ramirez de Arellano; Mercedes Medio-Simón; Gregorio Asensio |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9693 - 9701 |
| a | 7.4864 ± 0.0005 Å |
| b | 9.6715 ± 0.0005 Å |
| c | 10.1691 ± 0.0004 Å |
| α | 90° |
| β | 90.966 ± 0.004° |
| γ | 90° |
| Cell volume | 736.19 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027672.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027672.cif |
| 81757 | 2013-04-16 | cif/ Adding structures of 4027672 via cif-deposit CGI script. |
4027672.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.