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Information card for entry 7157987
Preview
| Coordinates | 7157987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 Br N O3 S |
|---|---|
| Calculated formula | C22 H18 Br N O3 S |
| SMILES | Brc1cc2c(n(c3sc(cc23)C(=O)c2ccccc2)C(=O)OC(C)(C)C)cc1 |
| Title of publication | A cascade deprotonation/intramolecular aldol reaction of α-carbonyl sulfonium ylides with 2-mercaptoindole-3-carbaldehydes and 2-mercaptobenzaldehydes to access thieno[2,3-<i>b</i>]indoles and benzothiophenes. |
| Authors of publication | Yang, Lei; Zhou, Shun; Zhao, Jian-Qiang; You, Yong; Wang, Zhen-Hua; Zhou, Ming-Qiang; Yuan, Wei-Cheng |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 16 |
| Pages of publication | 3678 - 3686 |
| a | 9.6907 ± 0.0012 Å |
| b | 10.3979 ± 0.001 Å |
| c | 11.4082 ± 0.0013 Å |
| α | 88.986 ± 0.009° |
| β | 65.263 ± 0.011° |
| γ | 80.064 ± 0.009° |
| Cell volume | 1026.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264943 (current) | 2021-05-05 | cif/ Updating files of 7157987 Original log message: Adding full bibliography for 7157987.cif. |
7157987.cif |
| 263287 | 2021-03-24 | cif/ Adding structures of 7157987 via cif-deposit CGI script. |
7157987.cif |
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Users of the data should acknowledge the original authors of the
structural data.