Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036194
Preview
| Coordinates | 4036194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 N2 O5 |
|---|---|
| Calculated formula | C16 H18 N2 O5 |
| SMILES | O1[C@H]2C[C@H](N([C@@H]2CC(=C)c2c1cccc2N(=O)=O)C(=O)OC)C |
| Title of publication | Total synthesis of the tetracyclic indole alkaloid ht-13-B. |
| Authors of publication | Zhang, Yilin; Hubbard, Jeremiah W.; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Söderberg, Björn C G |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4783 - 4790 |
| a | 7.5978 ± 0.0002 Å |
| b | 8.3479 ± 0.0002 Å |
| c | 12.4229 ± 0.0003 Å |
| α | 90° |
| β | 97.7471 ± 0.0012° |
| γ | 90° |
| Cell volume | 780.74 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234371 (current) | 2019-11-23 | cif/ Adding structures of 4036194 via cif-deposit CGI script. |
4036194.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.