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Information card for entry 8101848
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| Coordinates | 8101848.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C10 H16 O2 |
|---|---|
| Calculated formula | C10 H16 O2 |
| SMILES | O[C@@]1([C@@H]2CCC(=C[C@@H]2OC1)C)C |
| Title of publication | Crystal structure of taedol, C~10~H~16~O~2~, from Haplopappus taeda |
| Authors of publication | Torres, R.; Faini, F.; Rodilla, J. M. L.; Silva, L. A.; Sanz, F. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 537 - 538 |
| a | 8.974 ± 0.002 Å |
| b | 5.933 ± 0.001 Å |
| c | 8.994 ± 0.002 Å |
| α | 90° |
| β | 96.29 ± 0.03° |
| γ | 90° |
| Cell volume | 475.98 ± 0.17 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.131 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101848.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101848.cif |
| 176728 | 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 8. |
8101848.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101848.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101848.cif |
| 12587 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101848 via cif-deposit CGI script. |
8101848.cif |
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Users of the data should acknowledge the original authors of the
structural data.