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Information card for entry 1547831
Preview
| Coordinates | 1547831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O3 S |
|---|---|
| Calculated formula | C17 H20 O3 S |
| SMILES | S1c2c(/C(=C/C(=O)OCC)O[C@H]3CCCC[C@H]13)cccc2.S1c2c(/C(=C/C(=O)OCC)O[C@@H]3CCCC[C@@H]13)cccc2 |
| 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 | 10.5546 ± 0.0003 Å |
| b | 22.9756 ± 0.0009 Å |
| c | 13.1098 ± 0.0005 Å |
| α | 90° |
| β | 98.657 ± 0.003° |
| γ | 90° |
| Cell volume | 3142.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0641 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1254 |
| Weighted residual factors for all reflections included in the refinement | 0.1641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
1547831.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. |
1547831.cif |
| 202429 | 2017-10-31 | cif/ Adding structures of 1547831 via cif-deposit CGI script. |
1547831.cif |
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Users of the data should acknowledge the original authors of the
structural data.