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Information card for entry 2239496
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| Coordinates | 2239496.cif |
|---|---|
| Structure factors | 2239496.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-3-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C16 H14 O4 |
| Calculated formula | C16 H14 O4 |
| SMILES | COc1cc(/C=C/C(=O)c2ccc(cc2)O)ccc1O |
| Title of publication | (<i>E</i>)-3-(4-Hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one |
| Authors of publication | Sathya, S.; Reuben Jonathan, D.; Prathebha, K.; Usha, G.; Jovita, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o593 - o594 |
| a | 16.2808 ± 0.0008 Å |
| b | 10.4348 ± 0.0005 Å |
| c | 16.2905 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2767.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239496.cif 2239496.hkl |
| 181313 | 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 2/23/94. |
2239496.cif 2239496.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. |
2239496.cif 2239496.hkl |
| 111753 | 2014-04-27 | cif/ hkl/ Adding structures of 2239496 via cif-deposit CGI script. |
2239496.cif 2239496.hkl |
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Users of the data should acknowledge the original authors of the
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