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Information card for entry 7203935
Preview
| Coordinates | 7203935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C25 H31 F O6 |
|---|---|
| Calculated formula | C25 H31 F O6 |
| SMILES | C1=CC(=O)C=C2CC[C@@H]3[C@@](F)([C@@]12C)[C@@H](O)C[C@]1([C@H]3C[C@]23O[C@@H](O[C@@]13C(=O)OC2)CCC)C |
| Title of publication | Novel glucocorticoid antedrugs possessing a C16,17-fused γ-lactone ring |
| Authors of publication | Keith Biggadike; Sean M. Lynn; Panayiotis A. Procopiou; Rupert E. Shaw; Christopher Williamson |
| Journal of publication | J. Chem. Soc., Perkin Trans. 1 |
| Year of publication | 2000 |
| Journal issue | 5 |
| Pages of publication | 813 - 818 |
| a | 6.1029 ± 0.0016 Å |
| b | 13.105 ± 0.002 Å |
| c | 14.153 ± 0.002 Å |
| α | 90° |
| β | 94.418 ± 0.015° |
| γ | 90° |
| Cell volume | 1128.6 ± 0.4 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.1104 |
| Residual factor for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections | 0.1973 |
| Weighted residual factors for significantly intense reflections | 0.1707 |
| Goodness-of-fit parameter for all reflections | 1.043 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203935.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203935.cif |
| 180370 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39. |
7203935.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7203935.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203935.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203935.cif |
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Users of the data should acknowledge the original authors of the
structural data.