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Information card for entry 2231393
Preview
| Coordinates | 2231393.cif |
|---|---|
| Structure factors | 2231393.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-(4-Chlorophenyl)-4a-hydroxy-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene- 1,8(2<i>H</i>,7<i>H</i>)-dione |
|---|---|
| Formula | C19 H19 Cl O4 |
| Calculated formula | C19 H19 Cl O4 |
| SMILES | Clc1ccc([C@@H]2C3=C(O[C@]4([C@H]2C(=O)CCC4)O)CCCC3=O)cc1.Clc1ccc([C@H]2C3=C(O[C@@]4([C@@H]2C(=O)CCC4)O)CCCC3=O)cc1 |
| Title of publication | 9-(4-Chlorophenyl)-4a-hydroxy-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione |
| Authors of publication | Yang, Yan; Lu, Weicheng; Lian, Chaomei; Zhu, Yulin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2386 |
| a | 25.076 ± 0.003 Å |
| b | 12.7715 ± 0.0013 Å |
| c | 11.3825 ± 0.0011 Å |
| α | 90° |
| β | 110.307 ± 0.001° |
| γ | 90° |
| Cell volume | 3418.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (current) | 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 2/23/13. |
2231393.cif 2231393.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. |
2231393.cif 2231393.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231393.cif 2231393.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231393.cif 2231393.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231393.cif 2231393.hkl |
| 27515 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231393 via cif-deposit CGI script. |
2231393.cif |
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Users of the data should acknowledge the original authors of the
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