Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7244502
Preview
| Coordinates | 7244502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H33 Br O2 |
|---|---|
| Calculated formula | C28 H33 Br O2 |
| SMILES | Brc1ccc([C@H]2[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@]6([C@H]5CC[C@@]4([C@@H]3C(=O)C2)C)C)cc1 |
| Title of publication | Synthesis and crystal structures of D-annulated pentacyclic steroids: looking within and beyond AR signalling in prostate cancer |
| Authors of publication | Vorontsova, Svetlana K.; Zavarzin, Igor V.; Shirinian, Valerii Z.; Bozhenko, Eugene I.; Andreeva, Olga E.; Sorokin, Danila V.; Scherbakov, Alexander M.; Minyaev, Mikhail E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 11 |
| Pages of publication | 2089 - 2099 |
| a | 9.6737 ± 0.0002 Å |
| b | 13.7426 ± 0.0003 Å |
| c | 17.4902 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2325.18 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274973 (current) | 2022-05-05 | cif/ Updating files of 7244501, 7244502, 7244503, 7244504, 7244505, 7244506, 7244507, 7244508, 7244509, 7244510, 7244511, 7244512 Original log message: Adding full bibliography for 7244501--7244512.cif. |
7244502.cif |
| 273147 | 2022-02-25 | cif/ Adding structures of 7244501, 7244502, 7244503, 7244504, 7244505, 7244506, 7244507, 7244508, 7244509, 7244510, 7244511, 7244512 via cif-deposit CGI script. |
7244502.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.