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Information card for entry 2241145
Preview
| Coordinates | 2241145.cif |
|---|---|
| Structure factors | 2241145.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (4-Hydroxypiperidin-1-yl)[4-(trifluoromethyl)phenyl]methanone |
|---|---|
| Formula | C13 H14 F3 N O2 |
| Calculated formula | C13 H14 F3 N O2 |
| SMILES | C1(CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F)O |
| Title of publication | Crystal structure of (4-hydroxypiperidin-1-yl)[4-(trifluoromethyl)phenyl]methanone |
| Authors of publication | Revathi, B. K.; Reuben Jonathan, D.; Kalai Sevi, K.; Dhanalakshmi, K.; Usha, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o790 - o791 |
| a | 16.1328 ± 0.0014 Å |
| b | 6.8283 ± 0.0006 Å |
| c | 23.017 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2535.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241145.cif 2241145.hkl |
| 158394 | 2015-09-26 | cif/ hkl/ Adding structures of 2241145 via cif-deposit CGI script. |
2241145.cif 2241145.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.