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Information card for entry 2233670
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| Coordinates | 2233670.cif |
|---|---|
| Structure factors | 2233670.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H8 Cl2 F2 O |
| Calculated formula | C15 H8 Cl2 F2 O |
| SMILES | Fc1ccc(cc1)/C=C/C(=O)c1c(Cl)ccc(c1Cl)F |
| Title of publication | (2<i>E</i>)-1-(2,6-Dichloro-3-fluorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
| Authors of publication | Betz, Richard; Gerber, Thomas; Hosten, Eric; Praveen, Aletti S.; Yathirajan, Hemmige S.; Narayana, Badiadka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o512 |
| a | 12.2311 ± 0.0003 Å |
| b | 10.3115 ± 0.0002 Å |
| c | 11.2468 ± 0.0003 Å |
| α | 90° |
| β | 108.935 ± 0.001° |
| γ | 90° |
| Cell volume | 1341.7 ± 0.06 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0444 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
2233670.cif 2233670.hkl |
| 181258 | 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 2/23/36. |
2233670.cif 2233670.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. |
2233670.cif 2233670.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233670.cif 2233670.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233670.cif 2233670.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. | 2233670.cif 2233670.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233670.cif 2233670.hkl |
| 38483 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233670 via cif-deposit CGI script. |
2233670.cif |
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Users of the data should acknowledge the original authors of the
structural data.