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Information card for entry 2239768
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| Coordinates | 2239768.cif |
|---|---|
| Structure factors | 2239768.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one |
|---|---|
| Formula | C18 H17 Cl O |
| Calculated formula | C18 H17 Cl O |
| SMILES | Clc1ccc(C(=O)/C=C/c2ccc(cc2)C(C)C)cc1 |
| Title of publication | (2<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one |
| Authors of publication | Narayana, Badiadka; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o855 |
| a | 8.8547 ± 0.0005 Å |
| b | 5.8455 ± 0.0003 Å |
| c | 28.8034 ± 0.0017 Å |
| α | 90° |
| β | 97.396 ± 0.006° |
| γ | 90° |
| Cell volume | 1478.46 ± 0.14 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 | 0.1063 |
| Residual factor for significantly intense reflections | 0.0928 |
| Weighted residual factors for significantly intense reflections | 0.2724 |
| Weighted residual factors for all reflections included in the refinement | 0.2864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239768.cif 2239768.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239768.cif 2239768.hkl |
| 181316 | 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 2/23/97. |
2239768.cif 2239768.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. |
2239768.cif 2239768.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2239768.cif 2239768.hkl |
| 120019 | 2014-07-11 | cif/ hkl/ Adding structures of 2239768 via cif-deposit CGI script. |
2239768.cif 2239768.hkl |
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Users of the data should acknowledge the original authors of the
structural data.