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Information card for entry 1503669
Preview
| Coordinates | 1503669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 O8 S |
|---|---|
| Calculated formula | C21 H24 O8 S |
| SMILES | S1(O[C@@]2([C@]34O[C@H]3C[C@H]3C5=C(CC[C@@]3([C@]34O[C@H]3[C@@H]3O[C@]23C(C)C)C)C(=O)OC5)CO1)=O |
| Title of publication | Design and synthesis of novel C14-hydroxyl substituted triptolide derivatives as potential selective antitumor agents. |
| Authors of publication | Li, Zheng; Zhou, Zhao-Li; Miao, Ze-Hong; Lin, Li-Ping; Feng, Hui-Jin; Tong, Lin-Jiang; Ding, Jian; Li, Yuan-Chao |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2009 |
| Journal volume | 52 |
| Journal issue | 16 |
| Pages of publication | 5115 - 5123 |
| a | 9.8274 ± 0.0008 Å |
| b | 11.5318 ± 0.0009 Å |
| c | 17.6885 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2004.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0508 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503669.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. |
1503669.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503669.cif |
| 38970 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503669 via cif-deposit CGI script. |
1503669.cif |
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Users of the data should acknowledge the original authors of the
structural data.