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Information card for entry 4121564
Preview
| Coordinates | 4121564.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | XH-194-2 |
|---|---|
| Chemical name | maimone23 |
| Formula | C20 H28 O5 |
| Calculated formula | C20 H28 O5 |
| SMILES | [C@@]12([C@H]3C([C@@H](C[C@@H]1O)C3)(C)C)C(=O)C=C([C@@H]1C[C@@H](C1(C)C)CC(=O)O)O2 |
| Title of publication | Four-Step Synthesis of the Antimalarial Cardamom Peroxide via an Oxygen Stitching Strategy. |
| Authors of publication | Hu, Xirui; Maimone, Thomas J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 14 |
| Pages of publication | 5287 - 5290 |
| a | 6.7606 ± 0.0004 Å |
| b | 10.0156 ± 0.0005 Å |
| c | 54.297 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3676.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121564.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4121564.cif |
| 179017 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15. |
4121564.cif |
| 110340 | 2014-04-18 | cif/ Updating files of 4121564, 4121565, 4121566, 4121567 Original log message: Adding full bibliography for 4121564--4121567.cif. |
4121564.cif |
| 108569 | 2014-04-02 | cif/ Adding structures of 4121564 via cif-deposit CGI script. |
4121564.cif |
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Users of the data should acknowledge the original authors of the
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