Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543047
Preview
| Coordinates | 1543047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N4 O2 |
|---|---|
| Calculated formula | C14 H12 N4 O2 |
| SMILES | n1nc2n(c1CC(=O)c1ccccc1)c(C)cc(=O)[nH]2 |
| Title of publication | The Natural Product Essramycin and Three of Its Isomers Are Devoid of Antibacterial Activity. |
| Authors of publication | Wang, Huan; Hesek, Dusan; Lee, Mijoon; Lastochkin, Elena; Oliver, Allen G.; Chang, Mayland; Mobashery, Shahriar |
| Journal of publication | Journal of natural products |
| Year of publication | 2016 |
| Journal volume | 79 |
| Journal issue | 4 |
| Pages of publication | 1219 - 1222 |
| a | 11.0776 ± 0.0012 Å |
| b | 15.1099 ± 0.0016 Å |
| c | 7.6255 ± 0.0008 Å |
| α | 90° |
| β | 108 ± 0.001° |
| γ | 90° |
| Cell volume | 1213.9 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0385 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1543047.cif |
| 183580 | 2016-06-17 | cif/ Updating files of 1543045, 1543046, 1543047 Original log message: Adding full bibliography for 1543045--1543047.cif. |
1543047.cif |
| 181935 | 2016-04-07 | cif/ Adding structures of 1543045, 1543046, 1543047 via cif-deposit CGI script. |
1543047.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.