Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516714
Preview
| Coordinates | 1516714.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H15 Cl N2 O4 |
|---|---|
| Calculated formula | C19 H15 Cl N2 O4 |
| SMILES | Clc1ccc(c2n(nc(c2C(=O)OC)C(=O)OC)c2ccccc2)cc1 |
| Title of publication | Rhodium-Catalyzed Addition-Cyclization of Hydrazines with Alkynes: Pyrazole Synthesis via Unexpected C-N Bond Cleavage. |
| Authors of publication | Li, Deng Yuan; Mao, Xiao Feng; Chen, Hao Jie; Chen, Guo Rong; Liu, Pei Nian |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 13 |
| Pages of publication | 3476 - 3479 |
| a | 8.9238 ± 0.0016 Å |
| b | 10.559 ± 0.0018 Å |
| c | 11.636 ± 0.002 Å |
| α | 63.623 ± 0.003° |
| β | 88.104 ± 0.003° |
| γ | 66.937 ± 0.003° |
| Cell volume | 890.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1807 |
| Weighted residual factors for all reflections included in the refinement | 0.1931 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516714.cif |
| 119285 | 2014-07-05 | cif/ Updating files of 1516713, 1516714, 1516715 Original log message: Adding full bibliography for 1516713--1516715.cif. |
1516714.cif |
| 118092 | 2014-06-26 | cif/ Adding structures of 1516714 via cif-deposit CGI script. |
1516714.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.