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Information card for entry 7209510
Preview
| Coordinates | 7209510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-3-(4-(benzyloxy)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C22 H18 O3 |
| Calculated formula | C22 H18 O3 |
| SMILES | c1ccccc1COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O |
| Title of publication | Synthesis, single crystal growth, characterization and comparison of two new enone shifted chalcones and their NLO behaviour |
| Authors of publication | Ramkumar, V.; Anandhi, S.; Kannan, P.; Gopalakrishnan, R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 13 |
| Pages of publication | 2438 |
| a | 11.814 ± 0.003 Å |
| b | 18.304 ± 0.005 Å |
| c | 7.957 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1720.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0784 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1336 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209510.cif |
| 180426 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/95. |
7209510.cif |
| 86005 | 2013-05-09 | cif/ Adding structures of 7209510, 7209511 via cif-deposit CGI script. |
7209510.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.