Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2220705
Preview
Coordinates | 2220705.cif |
---|---|
Structure factors | 2220705.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | 12-(3-hydroxy,5-hydroxymethyl)phenoxy dihydroartemisinin |
---|---|
Chemical name | 5-{[(3<i>R</i>,5a<i>S</i>,6<i>R</i>,8a<i>S</i>,9<i>R</i>,10<i>S</i>,12<i>R</i>, 12a<i>R</i>)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3- <i>i</i>]isochromen-10-yl]oxymethyl}benzene-1,3-diol |
Formula | C22 H30 O7 |
Calculated formula | C22 H30 O7 |
SMILES | O1[C@H](OCc2cc(O)cc(O)c2)[C@@H]([C@H]2[C@]34OO[C@@](O[C@@H]14)(CC[C@H]3[C@H](C)CC2)C)C |
Title of publication | 5-{[(3<i>R</i>,5a<i>S</i>,6<i>R</i>,8a<i>S</i>,9<i>R</i>,10<i>S</i>,12<i>R</i>,12a<i>R</i>)-3,6,9-Trimethylperhydro-3,12-epoxy-1,2-dioxepino[4,3-<i>i</i>]isochromen-10-yl]oxymethyl}benzene-1,3-diol |
Authors of publication | Gul, Waseem; Carvalho, Paulo; Galal, Ahmed; Avery, Mitchell A.; El Sohly, Mahmoud A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 2 |
Pages of publication | o358 - o359 |
a | 10.3088 ± 0.0002 Å |
b | 10.2844 ± 0.0002 Å |
c | 10.3218 ± 0.0003 Å |
α | 90° |
β | 113.14 ± 0.01° |
γ | 90° |
Cell volume | 1006.27 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0259 |
Residual factor for significantly intense reflections | 0.0258 |
Weighted residual factors for significantly intense reflections | 0.0687 |
Weighted residual factors for all reflections included in the refinement | 0.0688 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220705.html
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.