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Information card for entry 2239277
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| Coordinates | 2239277.cif |
|---|---|
| Structure factors | 2239277.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-(2-Chlorophenyl)-4a-hydroxy-3,4,4a,5,6,7,9,9a-octahydro-2<i>H</i>-xanthene-1,8-dione |
|---|---|
| Formula | C19 H19 Cl O4 |
| Calculated formula | C19 H19 Cl O4 |
| SMILES | O=C1CCCC2=C1[C@@H](c1ccccc1Cl)[C@H]1[C@](O2)(O)CCCC1=O.O=C1CCCC2=C1[C@H](c1ccccc1Cl)[C@@H]1[C@@](O2)(O)CCCC1=O |
| Title of publication | 9-(2-Chlorophenyl)-4a-hydroxy-3,4,4a,5,6,7,9,9a-octahydro-2<i>H</i>-xanthene-1,8-dione |
| Authors of publication | Liu, Qiu-Ling; Wu, Xin-Yan; Gao, Feng; Bao, Dan; Wang, Fang-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o442 - o443 |
| a | 15.3099 ± 0.0013 Å |
| b | 9.2815 ± 0.0008 Å |
| c | 12.3216 ± 0.0011 Å |
| α | 90° |
| β | 110.716 ± 0.001° |
| γ | 90° |
| Cell volume | 1637.7 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239277.cif 2239277.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239277.cif 2239277.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239277.cif 2239277.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239277.cif 2239277.hkl |
| 108849 | 2014-04-03 | cif/ hkl/ Adding structures of 2239277 via cif-deposit CGI script. |
2239277.cif 2239277.hkl |
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Users of the data should acknowledge the original authors of the
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