Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514416
Preview
| Coordinates | 4514416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H25 N3 O4 |
|---|---|
| Calculated formula | C22 H25 N3 O4 |
| SMILES | c1(cc2c(c(ccc2)C(=O)OCCCC)n1c1ncccn1)C(=O)OCCCC |
| 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 | 8.7858 ± 0.0016 Å |
| b | 9.9521 ± 0.0018 Å |
| c | 13.706 ± 0.004 Å |
| α | 100.933 ± 0.004° |
| β | 94.003 ± 0.004° |
| γ | 112.813 ± 0.003° |
| Cell volume | 1070.9 ± 0.4 Å3 |
| 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 | 0.092 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223178 (current) | 2019-11-04 | cif/ Updating files of 4514415, 4514416, 4514417, 4514418 Original log message: Adding full bibliography for 4514415--4514418.cif. |
4514416.cif |
| 215311 | 2019-05-21 | cif/ Adding structures of 4514416 via cif-deposit CGI script. |
4514416.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.