Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240554
Preview
| Coordinates | 7240554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | condelphine |
|---|---|
| Formula | C25 H39 N O6 |
| Calculated formula | C25 H39 N O6 |
| SMILES | CC(=O)O[C@H]1[C@H]2[C@H](C[C@]3([C@@H]1[C@@H](C2)[C@]12[C@H]4[C@@H]3C[C@@H]2[C@@](CN4CC)(COC)CC[C@@H]1O)O)OC |
| Title of publication | The 1α-hydroxy-A-rings of norditerpenoid alkaloids are twisted-boat conformers |
| Authors of publication | Zeng, Ziyu; Qasem, Ashraf M. A.; Kociok-Köhn, Gabriele; Rowan, Michael G.; Blagbrough, Ian S. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 32 |
| Pages of publication | 18797 - 18805 |
| a | 8.9253 ± 0.00009 Å |
| b | 13.08371 ± 0.00015 Å |
| c | 9.80866 ± 0.0001 Å |
| α | 90° |
| β | 93.4553 ± 0.0009° |
| γ | 90° |
| Cell volume | 1143.33 ± 0.02 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 0.1 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 | 0.0301 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240554.cif |
| 257999 | 2020-10-06 | cif/ Updating files of 7240553, 7240554 Original log message: Adding full bibliography for 7240553--7240554.cif. |
7240554.cif |
| 252168 | 2020-05-19 | cif/ Adding structures of 7240553, 7240554 via cif-deposit CGI script. |
7240554.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.