Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7225996
Preview
| Coordinates | 7225996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 Br O2 |
|---|---|
| Calculated formula | C28 H28 Br O2 |
| Title of publication | Designed synthesis of “L” shaped 17-halo-aryl-ethynyl steroids |
| Authors of publication | Ochoa, María Eugenia; Aguilar-Granda, Andrés; Ramirez-Montes, Pedro I.; Barba, Victor; López, Yliana; Santillan, Rosa; Farfán, Norberto |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 36 |
| Pages of publication | 6830 |
| a | 7.7512 ± 0.0016 Å |
| b | 14.839 ± 0.003 Å |
| c | 20.627 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2372.5 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.2076 |
| Residual factor for significantly intense reflections | 0.124 |
| Weighted residual factors for significantly intense reflections | 0.3187 |
| Weighted residual factors for all reflections included in the refinement | 0.3645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225996.cif |
| 187039 | 2016-10-08 | cif/ Updating files of 7225988, 7225989, 7225990, 7225991, 7225992, 7225993, 7225994, 7225995, 7225996, 7225997, 7225998 Original log message: Adding full bibliography for 7225988--7225998.cif. |
7225996.cif |
| 184567 | 2016-07-21 | cif/ Adding structures of 7225988, 7225989, 7225990, 7225991, 7225992, 7225993, 7225994, 7225995, 7225996, 7225997, 7225998 via cif-deposit CGI script. |
7225996.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.