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Information card for entry 1529193
Preview
| Coordinates | 1529193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 Br N O2 |
|---|---|
| Calculated formula | C23 H20 Br N O2 |
| SMILES | Brc1ccc(n2c(c(c3c2C=CCC3)C(=O)OCC)c2ccccc2)cc1 |
| Title of publication | Three-Component Cascade Reactions with 2,3-Diketoesters: A Novel Metal-Free Synthesis of 5-Vinyl-pyrrole and 4-Hydroxy-indole Derivatives. |
| Authors of publication | Sha, Qiang; Arman, Hadi; Doyle, Michael P. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3876 - 3879 |
| a | 9.823 ± 0.002 Å |
| b | 10.177 ± 0.002 Å |
| c | 11.186 ± 0.002 Å |
| α | 92.48 ± 0.03° |
| β | 113.89 ± 0.03° |
| γ | 100.8 ± 0.03° |
| Cell volume | 995.5 ± 0.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529193.cif |
| 154768 | 2015-09-06 | cif/ Updating files of 1529193 Original log message: Adding full bibliography for 1529193.cif. |
1529193.cif |
| 152264 | 2015-07-18 | cif/ Adding structures of 1529193 via cif-deposit CGI script. |
1529193.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.