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Information card for entry 1559416
Preview
| Coordinates | 1559416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ibuprofen |
|---|---|
| Formula | C13 H18 O2 |
| Calculated formula | C13 H18 O2 |
| SMILES | O=C(O)C(c1ccc(cc1)CC(C)C)C |
| Title of publication | Sila-Ibuprofen. |
| Authors of publication | Kleemiss, Florian; Justies, Aileen; Duvinage, Daniel; Watermann, Patrick; Ehrke, Eric; Sugimoto, Kunihisa; Fugel, Malte; Malaspina, Lorraine A.; Dittmer, Anneke; Kleemiss, Torsten; Puylaert, Pim; King, Nelly R.; Staubitz, Anne; Tzschentke, Thomas M.; Dringen, Ralf; Grabowsky, Simon; Beckmann, Jens |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2020 |
| a | 14.465 ± 0.003 Å |
| b | 7.815 ± 0.0016 Å |
| c | 10.435 ± 0.002 Å |
| α | 90 ± 0° |
| β | 99.66 ± 0.03° |
| γ | 90 ± 0° |
| Cell volume | 1162.9 ± 0.4 Å3 |
| Cell temperature | 25 ± 2 K |
| Ambient diffraction temperature | 25 ± 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 significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.341 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.3761 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258610 (current) | 2020-10-27 | cif/ Adding structures of 1559416 via cif-deposit CGI script. |
1559416.cif |
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