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Information card for entry 2237890
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| Coordinates | 2237890.cif |
|---|---|
| Structure factors | 2237890.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-[2-Hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one |
|---|---|
| Formula | C19 H20 O6 |
| Calculated formula | C19 H20 O6 |
| SMILES | COCOc1cc(OCOC)cc(c1C(=O)/C=C/c1ccccc1)O |
| Title of publication | (<i>E</i>)-1-[2-Hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one |
| Authors of publication | Niu, Chao; Liu, Y. Q.; He, Y. W.; Aisa, H. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o715 |
| a | 8.7791 ± 0.0002 Å |
| b | 9.7807 ± 0.0002 Å |
| c | 20.2209 ± 0.0004 Å |
| α | 90° |
| β | 96.792 ± 0.002° |
| γ | 90° |
| Cell volume | 1724.1 ± 0.06 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237890.cif 2237890.hkl |
| 181300 | 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 2/23/78. |
2237890.cif 2237890.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237890.cif 2237890.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237890.cif 2237890.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237890.cif 2237890.hkl |
| 86571 | 2013-07-11 | cif/ Adding structures of 2237890 via cif-deposit CGI script. |
2237890.cif |
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Users of the data should acknowledge the original authors of the
structural data.