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Information card for entry 1516621
Preview
| Coordinates | 1516621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H44 O13 |
|---|---|
| Calculated formula | C33 H44 O13 |
| SMILES | C/C=C(/C(=O)O[C@@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)C)[C@](C[C@]2(OC(=O)C)C(=O)[C@@H](/C=C/C(C1=O)(C)C)C)(C)O)C |
| Title of publication | Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead. |
| Authors of publication | Nothias-Scaglia, Louis-Félix; Retailleau, Pascal; Paolini, Julien; Pannecouque, Christophe; Neyts, Johan; Dumontet, Vincent; Roussi, Fanny; Leyssen, Pieter; Costa, Jean; Litaudon, Marc |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 1505 - 1512 |
| a | 13.373 ± 0.0002 Å |
| b | 14.2814 ± 0.0002 Å |
| c | 17.794 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3398.4 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0779 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516621.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. |
1516621.cif |
| 119163 | 2014-07-05 | cif/ Updating files of 1516618, 1516619, 1516620, 1516621 Original log message: Adding full bibliography for 1516618--1516621.cif. |
1516621.cif |
| 116904 | 2014-06-14 | cif/ Adding structures of 1516621 via cif-deposit CGI script. |
1516621.cif |
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