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Information card for entry 2239098
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| Coordinates | 2239098.cif |
|---|---|
| Structure factors | 2239098.hkl |
| Original paper (by DOI) | HTML |
| Common name | 2,4,4'-Triethyl acetateoxy chalcone |
|---|---|
| Chemical name | Ethyl 2-[4-(2-{2,4-bis[(ethoxycarbonyl)methoxy]benzoyl}ethenyl)phenoxy]acetate |
| Formula | C27 H30 O10 |
| Calculated formula | C27 H30 O10 |
| SMILES | CCOC(=O)COc1cc(OCC(=O)OCC)ccc1C(=O)/C=C/c1ccc(cc1)OCC(=O)OCC |
| Title of publication | The chalcone ethyl 2-[4-(2-{2,4-bis[(ethoxycarbonyl)methoxy]benzoyl}ethenyl)phenoxy]acetate |
| Authors of publication | Liu, Xiaofeng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o51 |
| a | 7.8225 ± 0.0016 Å |
| b | 13.579 ± 0.003 Å |
| c | 13.78 ± 0.003 Å |
| α | 63.004 ± 0.003° |
| β | 87.157 ± 0.004° |
| γ | 83.377 ± 0.004° |
| Cell volume | 1295.5 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0809 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.173 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.196 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181890 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239098.cif 2239098.hkl |
| 181309 | 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 2/23/90. |
2239098.cif 2239098.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. |
2239098.cif 2239098.hkl |
| 104987 | 2014-03-11 | cif/ hkl/ Adding structures of 2239098 via cif-deposit CGI script. |
2239098.cif 2239098.hkl |
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