Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241185
Preview
| Coordinates | 7241185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 Cl F N O8 |
|---|---|
| Calculated formula | C19 H15 Cl F N O8 |
| SMILES | Cl(=O)(=O)(=O)[O-].Fc1cc(C(=O)c2c[n+]3c(c(C(=O)OCC)c2)cccc3)c(O)cc1 |
| Title of publication | An environmentally benign cascade reaction of chromone-3-carboxaldehydes with ethyl 2-(pyridine-2-yl)acetate derivatives for highly site-selective synthesis of quinolizines and quinolizinium salts in water |
| Authors of publication | Chen, Li; Huang, Rong; Li, Kun; Yun, Xing-Han; Yang, Chang-Long; Yan, Sheng-Jiao |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 20 |
| Pages of publication | 6943 - 6953 |
| a | 8.1097 ± 0.0012 Å |
| b | 14.367 ± 0.0019 Å |
| c | 16.622 ± 0.002 Å |
| α | 90° |
| β | 98.194 ± 0.002° |
| γ | 90° |
| Cell volume | 1916.9 ± 0.4 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241185.cif |
| 258879 | 2020-11-06 | cif/ Updating files of 7241185 Original log message: Adding full bibliography for 7241185.cif. |
7241185.cif |
| 255913 | 2020-09-05 | cif/ Adding structures of 7241185 via cif-deposit CGI script. |
7241185.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.