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Information card for entry 4514056
Preview
| Coordinates | 4514056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 N O3 S |
|---|---|
| Calculated formula | C17 H21 N O3 S |
| SMILES | S(=O)(=O)(N1C=C([C@@H](C1)C/C=C/C)C(=O)C)c1ccc(cc1)C |
| Title of publication | Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds |
| Authors of publication | Feng, Jian-Jun; Zhang, Junliang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 3 |
| Pages of publication | 1533 |
| a | 8.1166 ± 0.0005 Å |
| b | 13.77 ± 0.0008 Å |
| c | 15.4267 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1724.17 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514056.cif |
| 192849 | 2017-03-03 | cif/ Adding structures of 4514056 via cif-deposit CGI script. |
4514056.cif |
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Users of the data should acknowledge the original authors of the
structural data.