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Information card for entry 1518650
Preview
| Coordinates | 1518650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 Cl N O4 |
|---|---|
| Calculated formula | C25 H22 Cl N O4 |
| SMILES | ClCC(=O)O[C@H]1[C@@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1.ClCC(=O)O[C@@H]1[C@](N(c2c1cccc2)C(=O)OC)(Cc1ccccc1)c1ccccc1 |
| Title of publication | Palladium-catalyzed diastereoselective oxyarylation of 2-alkylindoles. |
| Authors of publication | Ramella, Vincenzo; He, Zhiheng; Daniliuc, Constantin G.; Studer, Armido |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 664 - 667 |
| a | 8.5929 ± 0.0002 Å |
| b | 9.9207 ± 0.0003 Å |
| c | 13.6227 ± 0.0006 Å |
| α | 73.585 ± 0.001° |
| β | 78.745 ± 0.001° |
| γ | 86.593 ± 0.001° |
| Cell volume | 1092.53 ± 0.06 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518650.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518650.cif |
| 133002 | 2015-03-04 | cif/ Updating files of 1518649, 1518650 Original log message: Adding full bibliography for 1518649--1518650.cif. |
1518650.cif |
| 130873 | 2015-02-04 | cif/ Adding structures of 1518649, 1518650 via cif-deposit CGI script. |
1518650.cif |
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