Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512752
Preview
| Coordinates | 4512752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R,S)-2-(4-(2-methylpropyl)phenyl)propanoic acid |
|---|---|
| Chemical name | (R,S)-ibuprofen |
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| SMILES | O=C(O)C(c1ccc(CC(C)C)cc1)C |
| Title of publication | High-Pressure Crystallization and Structural Transformations in CompressedR,S-Ibuprofen |
| Authors of publication | Ostrowska, Kinga; Kropidłowska, Magdalena; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1512 |
| a | 14.5609 ± 0.0005 Å |
| b | 7.857 ± 0.0002 Å |
| c | 10.5867 ± 0.0004 Å |
| α | 90° |
| β | 99.563 ± 0.004° |
| γ | 90° |
| Cell volume | 1194.34 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1318 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4512752.cif |
| 134757 | 2015-04-04 | cif/ Updating files of 4512740, 4512741, 4512742, 4512743, 4512744, 4512745, 4512746, 4512747, 4512748, 4512749, 4512750, 4512751, 4512752, 4512753, 4512754 Original log message: Adding full bibliography for 4512740--4512754.cif. |
4512752.cif |
| 132141 | 2015-02-21 | cif/ Adding structures of 4512740, 4512741, 4512742, 4512743, 4512744, 4512745, 4512746, 4512747, 4512748, 4512749, 4512750, 4512751, 4512752, 4512753, 4512754 via cif-deposit CGI script. |
4512752.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.