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Information card for entry 4514415
Preview
| Coordinates | 4514415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H15 N3 O2 |
|---|---|
| Calculated formula | C17 H15 N3 O2 |
| SMILES | c12ccccc1n(c(c2)C(=O)OCC1CC1)c1ncccn1 |
| Title of publication | RhCl3·3H2O-Catalyzed Regioselective C(sp2)–H Alkoxycarbonylation: Efficient Synthesis of Indole- and Pyrrole-2-carboxylic Acid Esters |
| Authors of publication | Zhao, Kang; Du, Rongrong; Wang, Bingyang; Liu, Jianhua; Xia, Chungu; Yang, Lei |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 5545 |
| a | 11.1449 ± 0.0014 Å |
| b | 12.2086 ± 0.0015 Å |
| c | 11.4303 ± 0.0015 Å |
| α | 90° |
| β | 107.468 ± 0.002° |
| γ | 90° |
| Cell volume | 1483.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0773 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514415.cif |
| 223178 | 2019-11-04 | cif/ Updating files of 4514415, 4514416, 4514417, 4514418 Original log message: Adding full bibliography for 4514415--4514418.cif. |
4514415.cif |
| 215310 | 2019-05-21 | cif/ Adding structures of 4514415 via cif-deposit CGI script. |
4514415.cif |
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Users of the data should acknowledge the original authors of the
structural data.