Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106323
Preview
| Coordinates | 8106323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Cl2 N O5 |
|---|---|
| Calculated formula | C18 H15 Cl2 N O5 |
| SMILES | NC1=C(C(=O)OCC)C(c2c(O1)cc(oc2=O)C)c1c(Cl)cccc1Cl |
| Title of publication | Crystal structure of ethyl 2-amino-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H,5H-pyrano [4,3-b]pyran-3-carboxylate, C18H15Cl2NO5 |
| Authors of publication | Li, Jing-Yao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 857 - 858 |
| a | 7.423 ± 0.005 Å |
| b | 27.798 ± 0.003 Å |
| c | 9.55 ± 0.002 Å |
| α | 90° |
| β | 117.62 ± 0.04° |
| γ | 90° |
| Cell volume | 1746 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279699 (current) | 2022-12-05 | cif/ Adding structures of 8106323 via cif-deposit CGI script. |
8106323.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.