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Information card for entry 2239103
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| Coordinates | 2239103.cif |
|---|---|
| Structure factors | 2239103.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>,4<i>E</i>)-1-(5-Fluoro-2-hydroxyphenyl)-5-(4-fluorophenyl)-3-hydroxypenta-2,4-dien-1-one |
|---|---|
| Formula | C17 H12 F2 O3 |
| Calculated formula | C17 H12 F2 O3 |
| SMILES | OC(=C\C(=O)c1cc(F)ccc1O)/C=C/c1ccc(cc1)F |
| Title of publication | (2<i>Z</i>,4<i>E</i>)-1-(5-Fluoro-2-hydroxyphenyl)-5-(4-fluorophenyl)-3-hydroxypenta-2,4-dien-1-one |
| Authors of publication | Chen, Jing-Wei; He, Zhuo; Wu, Zhen; Fang, Mei-Juan; Fang, Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o88 |
| a | 6.8275 ± 0.0018 Å |
| b | 14.004 ± 0.004 Å |
| c | 14.267 ± 0.004 Å |
| α | 90° |
| β | 91.293 ± 0.005° |
| γ | 90° |
| Cell volume | 1363.8 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 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. |
2239103.cif 2239103.hkl |
| 181891 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239103.cif 2239103.hkl |
| 181310 | 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 2/23/91. |
2239103.cif 2239103.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. |
2239103.cif 2239103.hkl |
| 104992 | 2014-03-11 | cif/ hkl/ Adding structures of 2239103 via cif-deposit CGI script. |
2239103.cif 2239103.hkl |
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Users of the data should acknowledge the original authors of the
structural data.