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Information card for entry 1547833
Preview
| Coordinates | 1547833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 N O5 S |
|---|---|
| Calculated formula | C27 H27 N O5 S |
| SMILES | S(=O)(=O)(N1c2ccc(C)cc2/C(=C/C(=O)OCC)OC(C1)c1ccccc1)c1ccc(C)cc1 |
| Title of publication | Synthesis of Benzo[1,4]heterocycles using Palladium Catalyzed Heck Reaction to Vinylogous Carbonates/Carbamates: Unexpected Formation of Indoles via Carbopalladation Intercepted by Nucleopalladation. |
| Authors of publication | Gharpure, Santosh J.; Anuradha, Dandela |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6136 - 6139 |
| a | 11.246 ± 0.0011 Å |
| b | 11.3077 ± 0.0018 Å |
| c | 11.3931 ± 0.0019 Å |
| α | 86.918 ± 0.011° |
| β | 62.751 ± 0.006° |
| γ | 68.161 ± 0.009° |
| Cell volume | 1183.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547833.cif |
| 204889 | 2018-01-06 | cif/ Updating files of 1547825, 1547826, 1547827, 1547828, 1547829, 1547830, 1547831, 1547832, 1547833, 1547834 Original log message: Adding full bibliography for 1547825--1547834.cif. |
1547833.cif |
| 202431 | 2017-10-31 | cif/ Adding structures of 1547833 via cif-deposit CGI script. |
1547833.cif |
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Users of the data should acknowledge the original authors of the
structural data.