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Information card for entry 1508559
Preview
| Coordinates | 1508559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (+)2-deoxy,2-acetyloryzalexin S |
|---|---|
| Formula | C22 H34 O2 |
| Calculated formula | C22 H34 O2 |
| SMILES | O(C[C@]1(CCC[C@]2([C@H]1CC[C@@H]1[C@]32C[C@H](C(=C1)C)CC3)C)C)C(=O)C |
| Title of publication | Regio- and diastereoselective synthesis and X-ray structure determination of (+)-2-deoxyoryzalexin S from (+)-podocarpic acid. Structural nonidentity with its nominal natural isolated enantiomer. |
| Authors of publication | Leonelli, Francesca; Latini, Valentina; Trombetta, Andrea; Bartoli, Gabriele; Ceccacci, Francesca; La Bella, Angela; Sferrazza, Alessio; Lamba, Doriano; Migneco, Luisa M.; Bettolo, Rinaldo Marini |
| Journal of publication | Journal of natural products |
| Year of publication | 2012 |
| Journal volume | 75 |
| Journal issue | 11 |
| Pages of publication | 1944 - 1950 |
| a | 9.68 ± 0.001 Å |
| b | 7.53 ± 0.001 Å |
| c | 13.01 ± 0.001 Å |
| α | 90° |
| β | 100.58 ± 0.01° |
| γ | 90° |
| Cell volume | 932.18 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1 |
| Residual factor for significantly intense reflections | 0.0994 |
| Weighted residual factors for significantly intense reflections | 0.361 |
| Weighted residual factors for all reflections included in the refinement | 0.3614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.988 |
| Diffraction radiation wavelength | 0.9 Å |
| Diffraction radiation type | SynchrotronRadiation |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508559.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508559.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. |
1508559.cif |
| 113427 | 2014-05-12 | cif/ Updating files of 1508559 Original log message: Adding full bibliography for 1508559.cif. |
1508559.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508559.cif |
| 72057 | 2013-01-21 | cif/ Adding structures of 1508559 via cif-deposit CGI script. |
1508559.cif |
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Users of the data should acknowledge the original authors of the
structural data.