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Information card for entry 2104678
Preview
| Coordinates | 2104678.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | ibuprofen |
|---|---|
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| SMILES | CC(Cc1ccc(cc1)C(C(=O)O)C)C |
| Title of publication | <i>Ab initio</i> structure determination of phase II of racemic ibuprofen by X-ray powder diffraction |
| Authors of publication | Derollez, Patrick; Dudognon, Emeline; Affouard, Frédéric; Danède, Florence; Correia, Natália T.; Descamps, Marc |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 1 |
| Pages of publication | 76 - 80 |
| a | 12.3794 ± 0.0009 Å |
| b | 5.8723 ± 0.0005 Å |
| c | 17.5615 ± 0.0015 Å |
| α | 90° |
| β | 94.873 ± 0.004° |
| γ | 90° |
| Cell volume | 1272.03 ± 0.18 Å3 |
| Cell temperature | 258 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Goodness-of-fit parameter for all reflections | 20.1 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | X-ray |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104678.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2104678.cif |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2104678.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104678.cif |
| 26029 | 2011-09-17 | cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names). |
2104678.cif |
| 25271 | 2011-09-10 | cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields. |
2104678.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2104678.cif |
| 1021 | 2010-03-05 | cif/2/ Adding CIFs after IUCr 2010 February data processing. |
2104678.cif |
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Users of the data should acknowledge the original authors of the
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