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Information card for entry 2239387
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| Coordinates | 2239387.cif |
|---|---|
| Structure factors | 2239387.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
|---|---|
| Formula | C23 H24 F2 O3 |
| Calculated formula | C23 H24 F2 O3 |
| SMILES | Fc1ccc(c(c1)F)C1C2=C(OC3=C1C(=O)CC(C3)(C)C)CC(CC2=O)(C)C |
| Title of publication | 9-(2,4-Difluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
| Authors of publication | Rizwana Begum, S.; Hema, R.; Sumathi, G.; Valliappan, R.; Srinivasan, N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o276 - o277 |
| a | 9.681 ± 0.0004 Å |
| b | 10.429 ± 0.0004 Å |
| c | 11.884 ± 0.0005 Å |
| α | 69.288 ± 0.002° |
| β | 74.895 ± 0.002° |
| γ | 63.406 ± 0.002° |
| Cell volume | 996.03 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1471 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2239387.cif 2239387.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239387.cif 2239387.hkl |
| 181312 | 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 2/23/93. |
2239387.cif 2239387.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. |
2239387.cif 2239387.hkl |
| 110670 | 2014-04-19 | cif/ hkl/ Adding structures of 2239387 via cif-deposit CGI script. |
2239387.cif 2239387.hkl |
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