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Information card for entry 2231456
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| Coordinates | 2231456.cif |
|---|---|
| Structure factors | 2231456.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2'-[(1<i>E</i>)-3-Phenylprop-2-ene-1,1-diyl]bis(3-hydroxy-5,5- dimethylcyclohex-2-en-1-one) |
|---|---|
| Formula | C25 H30 O4 |
| Calculated formula | C25 H30 O4 |
| SMILES | C1(=C(CC(CC1=O)(C)C)O)C(/C=C/c1ccccc1)C1=C(CC(CC1=O)(C)C)O |
| Title of publication | 2,2'-[(1<i>E</i>)-3-Phenylprop-2-ene-1,1-diyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) |
| Authors of publication | Zhu, Yu-Lin; Xiao, Guo-Lan; Chen, Yan-Fen; Chen, Rui-Ting; Zhou, Ying |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2398 |
| a | 5.9465 ± 0.0015 Å |
| b | 11.214 ± 0.003 Å |
| c | 17.17 ± 0.004 Å |
| α | 82.804 ± 0.003° |
| β | 81.062 ± 0.003° |
| γ | 76.927 ± 0.003° |
| Cell volume | 1096.9 ± 0.5 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0711 |
| Weighted residual factors for significantly intense reflections | 0.1473 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2231456.cif 2231456.hkl |
| 181236 | 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 2/23/14. |
2231456.cif 2231456.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. |
2231456.cif 2231456.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231456.cif 2231456.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. | 2231456.cif 2231456.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231456.cif 2231456.hkl |
| 27581 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231456 via cif-deposit CGI script. |
2231456.cif |
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Users of the data should acknowledge the original authors of the
structural data.