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Information card for entry 4123285
Preview
| Coordinates | 4123285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 O3 |
|---|---|
| Calculated formula | C19 H24 O3 |
| SMILES | O=C1CC[C@@]2(O)[C@@]1(CC[C@H]1[C@H]2CCc2c1ccc(OC)c2)C |
| Title of publication | Development of a concise synthesis of ouabagenin and hydroxylated corticosteroid analogues. |
| Authors of publication | Renata, Hans; Zhou, Qianghui; Dünstl, Georg; Felding, Jakob; Merchant, Rohan R.; Yeh, Chien-Hung; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 3 |
| Pages of publication | 1330 - 1340 |
| a | 5.8468 ± 0.0002 Å |
| b | 9.0154 ± 0.0003 Å |
| c | 29.9693 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1579.72 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123285.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123285.cif |
| 130659 | 2015-02-04 | cif/ Updating files of 4123278, 4123279, 4123280, 4123281, 4123282, 4123283, 4123284, 4123285 Original log message: Adding full bibliography for 4123278--4123285.cif. |
4123285.cif |
| 129864 | 2015-01-17 | cif/ Adding structures of 4123285 via cif-deposit CGI script. |
4123285.cif |
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Users of the data should acknowledge the original authors of the
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