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Information card for entry 1518426
Preview
| Coordinates | 1518426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 O5 |
|---|---|
| Calculated formula | C19 H16 O5 |
| SMILES | o1cc2[C@@H](O)CC[C@@]3(c2c1C(=O)c1cc2C(=O)O[C@@H](C)c2cc31)C |
| Title of publication | Indoleamine 2,3-dioxygenase inhibitors isolated from the sponge Xestospongia vansoesti: structure elucidation, analogue synthesis, and biological activity. |
| Authors of publication | Centko, Ryan M.; Steinø, Anne; Rosell, Federico I.; Patrick, Brian O.; de Voogd, Nicole; Mauk, A. Grant; Andersen, Raymond J. |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6480 - 6483 |
| a | 8.5692 ± 0.0004 Å |
| b | 21.534 ± 0.0011 Å |
| c | 7.9705 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1470.79 ± 0.13 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90.15 K |
| Number of distinct elements | 3 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 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. |
1518426.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. |
1518426.cif |
| 131524 | 2015-02-08 | cif/ Updating files of 1518426 Original log message: Adding full bibliography for 1518426.cif. |
1518426.cif |
| 128694 | 2014-12-13 | cif/ Adding structures of 1518426 via cif-deposit CGI script. |
1518426.cif |
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Users of the data should acknowledge the original authors of the
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