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Information card for entry 2229978
Preview
| Coordinates | 2229978.cif |
|---|---|
| Structure factors | 2229978.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(5-Hydroxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)-3-(3,4,5- trimethoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C23 H24 O6 |
| Calculated formula | C23 H24 O6 |
| SMILES | COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)cc(c1OC)OC |
| Title of publication | (<i>E</i>)-1-(5-Hydroxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Authors of publication | Wang, Guang-cheng; Yang, Ying-hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1265 |
| a | 9.947 ± 0.0009 Å |
| b | 13.9419 ± 0.0013 Å |
| c | 16.1187 ± 0.0011 Å |
| α | 72.681 ± 0.007° |
| β | 89.487 ± 0.007° |
| γ | 73.173 ± 0.008° |
| Cell volume | 2035.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1013 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229978.cif 2229978.hkl |
| 181220 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229978.cif 2229978.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229978.cif 2229978.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229978.cif 2229978.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229978.cif 2229978.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229978.cif 2229978.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229978.cif 2229978.hkl |
| 20037 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229978 via cif-deposit CGI script. |
2229978.cif |
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Users of the data should acknowledge the original authors of the
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