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Information card for entry 1514222
Preview
| Coordinates | 1514222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H46 O3 |
|---|---|
| Calculated formula | C29 H46 O3 |
| SMILES | CC([C@@H](CC[C@H]([C@H]1CCC(=O)C2=C3[C@]1(C)CC[C@]3(O)[C@@]1([C@@H](C2)C(=C)[C@H](CC1)O)C)C)C)C |
| Title of publication | New Steroids with a Rearranged Skeleton as (h)P300 Inhibitors from the Sponge Theonella swinhoei. |
| Authors of publication | Gong, Jun; Sun, Peng; Jiang, Nan; Riccio, Raffaele; Lauro, Gianluigi; Bifulco, Giuseppe; Li, Tie-Jun; Gerwick, William H; Zhang, Wen |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 8 |
| Pages of publication | 2224 - 2227 |
| a | 26.574 ± 0.0004 Å |
| b | 26.574 ± 0.0004 Å |
| c | 6.5612 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4012.62 ± 0.11 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.0903 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.2237 |
| Weighted residual factors for all reflections included in the refinement | 0.2327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514222.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514222.cif |
| 110615 | 2014-04-19 | cif/ Updating files of 1514222 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514222.cif. |
1514222.cif |
| 108893 | 2014-04-04 | cif/ Adding structures of 1514222 via cif-deposit CGI script. |
1514222.cif |
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Users of the data should acknowledge the original authors of the
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