Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024969
Preview
| Coordinates | 4024969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 9β,11β-epoxy-16β-methylandrost-1,4-diene-3,17-dione |
|---|---|
| Formula | C20 H24 O3 |
| Calculated formula | C20 H24 O3 |
| SMILES | O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1C[C@H](C)C2=O)C)C |
| Title of publication | Bismuth(III) Triflate-Catalyzed Direct Conversion of Corticosteroids into Highly Functionalized 17-Ketosteroids by Cleavage of the C17-Dihydroxyacetone Side Chain |
| Authors of publication | Rui M. A. Pinto; Jorge A. R. Salvador; Christophe Le Roux; José A. Paixão |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 8488 - 8491 |
| a | 7.8454 ± 0.0002 Å |
| b | 9.7552 ± 0.0003 Å |
| c | 11.3075 ± 0.0003 Å |
| α | 81.061 ± 0.002° |
| β | 75.932 ± 0.002° |
| γ | 89.738 ± 0.002° |
| Cell volume | 828.75 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0668 |
| Weighted residual factors for significantly intense reflections | 0.1395 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178428 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/49. |
4024969.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024969.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024969.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024969.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024969.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.