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Information card for entry 1547832
Preview
| Coordinates | 1547832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 N O3 |
|---|---|
| Calculated formula | C17 H21 N O3 |
| SMILES | O=C(OCC)c1cn([C@H]2[C@H](O)CCCC2)c2c1cccc2.O=C(OCC)c1cn([C@@H]2[C@@H](O)CCCC2)c2c1cccc2 |
| 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 | 11.018 ± 0.011 Å |
| b | 11.202 ± 0.011 Å |
| c | 12.907 ± 0.011 Å |
| α | 76.79 ± 0.04° |
| β | 79.73 ± 0.04° |
| γ | 84.52 ± 0.04° |
| Cell volume | 1524 ± 3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0949 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.1435 |
| Weighted residual factors for all reflections included in the refinement | 0.1587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71075 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. |
1547832.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. |
1547832.cif |
| 202430 | 2017-10-31 | cif/ Adding structures of 1547832 via cif-deposit CGI script. |
1547832.cif |
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Users of the data should acknowledge the original authors of the
structural data.