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Information card for entry 2240079
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| Coordinates | 2240079.cif |
|---|---|
| Structure factors | 2240079.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-1-(4-Hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H14 O4 |
| Calculated formula | C16 H14 O4 |
| SMILES | O=C(/C=C/c1ccc(O)cc1)c1ccc(O)c(OC)c1 |
| Title of publication | Crystal structure of (2<i>E</i>)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Authors of publication | Sathya, S.; Reuben Jonathan, D.; Prathebha, K.; Jovita, J.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1158 - o1159 |
| a | 7.686 ± 0.016 Å |
| b | 28.346 ± 0.007 Å |
| c | 6.297 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1372 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1206 |
| Residual factor for significantly intense reflections | 0.0768 |
| Weighted residual factors for significantly intense reflections | 0.2133 |
| Weighted residual factors for all reflections included in the refinement | 0.2441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240079.cif 2240079.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240079.cif 2240079.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240079.cif 2240079.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240079.cif 2240079.hkl |
| 125439 | 2014-10-16 | cif/ hkl/ Adding structures of 2240079 via cif-deposit CGI script. |
2240079.cif 2240079.hkl |
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Users of the data should acknowledge the original authors of the
structural data.