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Information card for entry 2237814
Preview
| Coordinates | 2237814.cif |
|---|---|
| Structure factors | 2237814.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-9-(4-Fluorostyryl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
|---|---|
| Formula | C25 H27 F O3 |
| Calculated formula | C25 H27 F O3 |
| SMILES | Fc1ccc(/C=C/C2C3=C(OC4=C2C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)cc1 |
| Title of publication | (<i>E</i>)-9-(4-Fluorostyryl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2<i>H</i>-xanthene-1,8-dione |
| Authors of publication | Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Cha, Joo Hwan; Won, Sung Ok |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o985 |
| a | 5.9367 ± 0.0007 Å |
| b | 18.8521 ± 0.0016 Å |
| c | 19.3709 ± 0.0016 Å |
| α | 90° |
| β | 99.681 ± 0.003° |
| γ | 90° |
| Cell volume | 2137.1 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2237814.cif 2237814.hkl |
| 181300 | 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 2/23/78. |
2237814.cif 2237814.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. |
2237814.cif 2237814.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237814.cif 2237814.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237814.cif 2237814.hkl |
| 86485 | 2013-07-11 | cif/ Adding structures of 2237814 via cif-deposit CGI script. |
2237814.cif |
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Users of the data should acknowledge the original authors of the
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