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Information card for entry 1555029
Preview
| Coordinates | 1555029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N O3 S |
|---|---|
| Calculated formula | C17 H15 N O3 S |
| SMILES | S(=O)(=O)(/N=C/c1coc2c1cc(cc2)C)c1ccc(cc1)C |
| Title of publication | Rhodium(ii)-catalyzed divergent intramolecular tandem cyclization of N- or O-tethered cyclohexa-2,5-dienones with 1-sulfonyl-1,2,3-triazole: synthesis of cyclopropa[cd]indole and benzofuran derivatives |
| Authors of publication | Zhu, Cheng-Zhi; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 16 |
| Pages of publication | 2884 |
| a | 5.9669 ± 0.0002 Å |
| b | 11.4767 ± 0.0003 Å |
| c | 21.9463 ± 0.0007 Å |
| α | 90° |
| β | 96.78 ± 0.001° |
| γ | 90° |
| Cell volume | 1492.38 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0367 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
1555029.cif |
| 238280 | 2019-11-24 | cif/ Adding structures of 1555029, 1555030 via cif-deposit CGI script. |
1555029.cif |
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Users of the data should acknowledge the original authors of the
structural data.