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Information card for entry 1550834
Preview
| Coordinates | 1550834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H17 N O2 S |
|---|---|
| Calculated formula | C14 H17 N O2 S |
| SMILES | S(=O)(=O)(N1CC(=C)C(=C)CC1)c1ccc(cc1)C |
| Title of publication | Rhodium catalyzed cycloisomerization and tandem Diels-Alder reaction for facile access to diverse bicyclic and tricyclic heterocycles |
| Authors of publication | Breit, Bernhard; Zhou, Yirong; Nikbakht, Ali -; Bauer, Felix |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 6.0835 ± 0.0005 Å |
| b | 9.3137 ± 0.0007 Å |
| c | 22.9507 ± 0.0017 Å |
| α | 90° |
| β | 95.237 ± 0.004° |
| γ | 90° |
| Cell volume | 1294.96 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550834.cif |
| 214479 | 2019-04-04 | cif/ Adding structures of 1550834, 1550835 via cif-deposit CGI script. |
1550834.cif |
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Users of the data should acknowledge the original authors of the
structural data.