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Information card for entry 2227282
Preview
| Coordinates | 2227282.cif |
|---|---|
| Structure factors | 2227282.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-[4-(3,5-Difluorobenzyloxy)-2-hydroxyphenyl]ethanone |
|---|---|
| Formula | C15 H12 F2 O3 |
| Calculated formula | C15 H12 F2 O3 |
| SMILES | Fc1cc(COc2ccc(c(c2)O)C(=O)C)cc(c1)F |
| Title of publication | 1-[4-(3,5-Difluorobenzyloxy)-2-hydroxyphenyl]ethanone |
| Authors of publication | Ma, Ya-Tuan; Zhang, An-Ling; Yuan, Mao-Sen; Gao, Jin-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2468 |
| a | 7.422 ± 0.0008 Å |
| b | 13.0329 ± 0.0014 Å |
| c | 14.1171 ± 0.0016 Å |
| α | 83.921 ± 0.002° |
| β | 77.913 ± 0.001° |
| γ | 76.501 ± 0.001° |
| Cell volume | 1296.1 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1321 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.2005 |
| Weighted residual factors for all reflections included in the refinement | 0.2308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 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. |
2227282.cif 2227282.hkl |
| 181193 | 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 2/22/72. |
2227282.cif 2227282.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. |
2227282.cif 2227282.hkl |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
2227282.cif 2227282.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227282.cif 2227282.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. | 2227282.cif 2227282.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227282.cif 2227282.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227282.cif 2227282.hkl |
| 4319 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227282 via cif-deposit CGI script. |
2227282.cif |
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Users of the data should acknowledge the original authors of the
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