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Information card for entry 1555030
Preview
| Coordinates | 1555030.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Br N O4 S |
|---|---|
| Calculated formula | C21 H16 Br N O4 S |
| SMILES | Brc1ccc(S(=O)(=O)N2[C@]3(C=CC(=O)[C@@H]4[C@H]3[C@@]4(C2)C=O)c2ccccc2)cc1.Brc1ccc(S(=O)(=O)N2[C@@]3(C=CC(=O)[C@H]4[C@@H]3[C@]4(C2)C=O)c2ccccc2)cc1 |
| 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 | 7.1629 ± 0.0002 Å |
| b | 10.9804 ± 0.0004 Å |
| c | 12.5285 ± 0.0004 Å |
| α | 102.431 ± 0.001° |
| β | 97.658 ± 0.001° |
| γ | 98.768 ± 0.001° |
| Cell volume | 936.85 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
1555030.cif |
| 238280 | 2019-11-24 | cif/ Adding structures of 1555029, 1555030 via cif-deposit CGI script. |
1555030.cif |
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Users of the data should acknowledge the original authors of the
structural data.