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Information card for entry 1563559
Preview
| Coordinates | 1563559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H22 O5 |
|---|---|
| Calculated formula | C15 H22 O5 |
| SMILES | O1[C@@]2(OO[C@]34[C@@H](CC2)[C@@H](CC[C@H]3[C@H](C(=O)O[C@H]14)C)C)C |
| Title of publication | Synthesis of [15,15,15-2H3]-Dihydroartemisinic Acid and Isotope Studies Support a Mixed Mechanism in the Endoperoxide Formation to Artemisinin |
| Authors of publication | Varela, Kaitlyn; Arman, Hadi D.; Yoshimoto, Francis K. |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2021 |
| a | 6.3116 ± 0.0002 Å |
| b | 23.9499 ± 0.0006 Å |
| c | 9.3031 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1406.28 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266543 (current) | 2021-06-18 | cif/ Adding structures of 1563559 via cif-deposit CGI script. |
1563559.cif |
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Users of the data should acknowledge the original authors of the
structural data.