Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300221
Preview
| Coordinates | 2300221.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 | Implementation and use of robust refinement in powder diffraction in the presence of impurities |
| Authors of publication | Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2009 |
| Journal volume | 42 |
| Journal issue | 3 |
| Pages of publication | 385 - 391 |
| a | 14.6706 ± 0.0009 Å |
| b | 7.8885 ± 0.0004 Å |
| c | 10.7284 ± 0.0005 Å |
| α | 90° |
| β | 99.426 ± 0.004° |
| γ | 90° |
| Cell volume | 1224.81 ± 0.11 Å3 |
| 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 |
| Diffraction radiation wavelength | 0.698291 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208163 (current) | 2018-06-07 | cif/ (antanas@echidna) Updating space group information in entries 1547455, 2209456, 2221415, 2300212, 2300213, 2300214, 2300215, 2300216, 2300217, 2300218, 2300219, 2300220, 2300221, 2300222, 2300223, 2300224, 2300225, 2300226, 2300227, 2300228, 4342695, 4344823, 7003373, 7003374, 7206577, 7227656. |
2300221.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300221.cif |
| 132084 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting of three or more '?' with a single '?'. |
2300221.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2300221.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300221.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. |
2300221.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2300221.cif |
| 814 | 2009-09-04 | cif/ Adding depositions of the Acta-Cryst-B-2009_03/, Acta-Cryst-C-2009_06/, Acta-Cryst-E-2009_06/ and J-Appl-Cryst-2009_03 structures. |
2300221.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.