Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543018
Preview
| Coordinates | 1543018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 Cl N2 O7 |
|---|---|
| Calculated formula | C20 H19 Cl N2 O7 |
| SMILES | Clc1cc(n2c(OC(=O)OCC)ccc2C2=C(OC(=O)OCC)CNC2=O)ccc1 |
| Title of publication | Synthesis, Characterization, and Antifungal Activity of Phenylpyrrole-Substituted Tetramic Acids Bearing Carbonates. |
| Authors of publication | Xu, Wen-Qin; Chen, Min; Wang, Kun-Yao; Ren, Zheng-Jiao; Lu, Ai-Min; Yang, Chun-Long |
| Journal of publication | Molecules (Basel, Switzerland) |
| Year of publication | 2016 |
| Journal volume | 21 |
| Journal issue | 3 |
| Pages of publication | 355 |
| a | 10.044 ± 0.0009 Å |
| b | 17.0692 ± 0.0018 Å |
| c | 12.0304 ± 0.0012 Å |
| α | 90° |
| β | 95.588 ± 0.003° |
| γ | 90° |
| Cell volume | 2052.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1007 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1644 |
| Weighted residual factors for all reflections included in the refinement | 0.1984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543018.cif |
| 181481 | 2016-04-04 | cif/ Adding structures of 1543018 via cif-deposit CGI script. |
1543018.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.