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Information card for entry 2108897
Preview
| Coordinates | 2108897.cif |
|---|---|
| Structure factors | 2108897.hkl |
| Original paper (by DOI) | HTML |
| Formula | C21 H29 N O2 |
|---|---|
| Calculated formula | C21 H29 N O2 |
| Title of publication | Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments |
| Authors of publication | Kleemiss, Florian; Puylaert, Pim; Duvinage, Daniel; Fugel, Malte; Sugimoto, Kunihisa; Beckmann, Jens; Grabowsky, Simon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 892 - 905 |
| a | 5.913 ± 0.0012 Å |
| b | 15.305 ± 0.003 Å |
| c | 22.257 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2014.2 ± 0.7 Å3 |
| Cell temperature | 25 K |
| Ambient diffraction temperature | 25 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1849 |
| Weighted residual factors for all reflections included in the refinement | 0.1864 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0354 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.3567 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271663 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2108897, 2108898, 2108899 via cif-deposit CGI script. |
2108897.cif 2108897.hkl |
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Users of the data should acknowledge the original authors of the
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