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Information card for entry 4514417
Preview
| Coordinates | 4514417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N3 O2 |
|---|---|
| Calculated formula | C18 H15 N3 O2 |
| SMILES | c1(C(=O)OC2CC=CC2)cc2c(cccc2)n1c1ncccn1 |
| 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 | 15.251 ± 0.002 Å |
| b | 10.6393 ± 0.0016 Å |
| c | 19.017 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3085.7 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
4514417.cif |
| 223178 | 2019-11-04 | cif/ Updating files of 4514415, 4514416, 4514417, 4514418 Original log message: Adding full bibliography for 4514415--4514418.cif. |
4514417.cif |
| 215312 | 2019-05-21 | cif/ Adding structures of 4514417 via cif-deposit CGI script. |
4514417.cif |
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Users of the data should acknowledge the original authors of the
structural data.