Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503668
Preview
| Coordinates | 1503668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H24 O6 |
|---|---|
| Calculated formula | C21 H24 O6 |
| SMILES | O1[C@H]2C[C@H]3C4=C(CC[C@@]3([C@@]35O[C@H]5[C@@H]5O[C@@]5([C@]5(OC5)[C@]123)C(C)C)C)C(=O)OC4 |
| 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 | 9.7642 ± 0.0014 Å |
| b | 8.0842 ± 0.0011 Å |
| c | 11.694 ± 0.0017 Å |
| α | 90° |
| β | 98.007 ± 0.002° |
| γ | 90° |
| Cell volume | 914.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0555 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1503668.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. |
1503668.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503668.cif |
| 38969 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503668 via cif-deposit CGI script. |
1503668.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.