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Information card for entry 2227499
Preview
| Coordinates | 2227499.cif |
|---|---|
| Structure factors | 2227499.hkl |
| Original IUCr paper | HTML |
| Common name | (2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy-2-(3,4,5- triacetoxyphenyl)-4<i>H</i>-1-benzopyran-4-one or dihydromyricetin hexaacetate |
|---|---|
| Chemical name | 2,3-diacetoxy-5-[(2<i>RS</i>,3<i>RS</i>)-3,5,7-triacetoxy- 4-oxochromen-2-yl]phenyl acetate |
| Formula | C27 H24 O14 |
| Calculated formula | C27 H24 O14 |
| SMILES | O1[C@@H]([C@@H](OC(=O)C)C(=O)c2c(OC(=O)C)cc(OC(=O)C)cc12)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1.O1[C@H]([C@H](OC(=O)C)C(=O)c2c(OC(=O)C)cc(OC(=O)C)cc12)c1cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c1 |
| Title of publication | Dihydromyricetin hexaacetate |
| Authors of publication | Li, Wei; Bhadbhade, Mohan; Hook, James; Zhao, Jian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2627 |
| a | 7.7979 ± 0.0002 Å |
| b | 11.6652 ± 0.0003 Å |
| c | 16.2083 ± 0.0004 Å |
| α | 96.889 ± 0.001° |
| β | 97.6 ± 0.001° |
| γ | 109.085 ± 0.001° |
| Cell volume | 1359.97 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181195 (current) | 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 2/22/74. |
2227499.cif 2227499.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. |
2227499.cif 2227499.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227499.cif 2227499.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. | 2227499.cif 2227499.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227499.cif 2227499.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227499.cif 2227499.hkl |
| 4536 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227499 via cif-deposit CGI script. |
2227499.cif |
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Users of the data should acknowledge the original authors of the
structural data.