Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550505
Preview
| Coordinates | 1550505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H24 N4 O12 |
|---|---|
| Calculated formula | C19 H24 N4 O12 |
| SMILES | OC[C@]1(O)Oc2c(NC1=O)c(ccc2)C(=O)OC[C@@H]1NC(=O)[C@]2(N(C1=O)CC(=O)N2C)CO.O.O |
| Title of publication | Comparative Genome Mining and Heterologous Expression of an Orphan NRPS Gene Cluster Directs the Production of Ashimides |
| Authors of publication | Shi, Jing; Zeng, Ying Jie; Zhang, Bo; Shao, Fen Li; Chen, Yan-Chi; Xu, Xiang; Sun, Yang; Xu, Qiang; Tan, Ren Xiang; Ge, Hui Ming |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 6.9557 ± 0.0008 Å |
| b | 7.4897 ± 0.0008 Å |
| c | 41.571 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2165.7 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0495 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213241 (current) | 2019-01-22 | cif/ Adding structures of 1550505 via cif-deposit CGI script. |
1550505.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.