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Information card for entry 1504466
Preview
| Coordinates | 1504466.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H34 O7 |
|---|---|
| Calculated formula | C22 H34 O7 |
| SMILES | O[C@H]1C[C@H]2CC[C@@](OC(=O)C2=C)([C@H](OC(=O)C)CC[C@@](O)([C@H]2O[C@@]1(CC2)C)C)C |
| Title of publication | Anti-inflammatory cembranoids from the soft corals Sinularia querciformis and Sinularia granosa. |
| Authors of publication | Lu, Yi; Huang, Chiung-Yao; Lin, Yu-Fang; Wen, Zhi-Hong; Su, Jui-Hsin; Kuo, Yao-Haur; Chiang, Michael Y.; Sheu, Jyh-Horng |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1754 - 1759 |
| a | 9.2866 ± 0.0014 Å |
| b | 12.216 ± 0.002 Å |
| c | 9.8166 ± 0.0012 Å |
| α | 90° |
| β | 105.172 ± 0.011° |
| γ | 90° |
| Cell volume | 1074.8 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1504466.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. |
1504466.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. |
1504466.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504466.cif |
| 42085 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504466 via cif-deposit CGI script. |
1504466.cif |
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Users of the data should acknowledge the original authors of the
structural data.