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Information card for entry 2225661
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| Coordinates | 2225661.cif |
|---|---|
| Structure factors | 2225661.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (2<i>E</i>)-1-[2-Hydroxy-4-(2-methylpropoxy)phenyl]-3-(4- methylphenyl)prop-2-en-1-one |
|---|---|
| Formula | C20 H22 O3 |
| Calculated formula | C20 H22 O3 |
| SMILES | O=C(/C=C/c1ccc(C)cc1)c1ccc(OCC(C)C)cc1O |
| Title of publication | (2<i>E</i>)-1-[2-Hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one |
| Authors of publication | Maheta, Jeshal G.; Barot, Vijay M.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o942 - o943 |
| a | 6.7795 ± 0.0008 Å |
| b | 9.883 ± 0.0012 Å |
| c | 13.9064 ± 0.0017 Å |
| α | 74.74 ± 0.002° |
| β | 78.857 ± 0.002° |
| γ | 74.103 ± 0.002° |
| Cell volume | 857.12 ± 0.18 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225661.cif 2225661.hkl |
| 181177 | 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 2/22/56. |
2225661.cif 2225661.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. |
2225661.cif 2225661.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225661.cif 2225661.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. | 2225661.cif 2225661.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225661.cif 2225661.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225661.cif 2225661.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225661.cif |
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Users of the data should acknowledge the original authors of the
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