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Information card for entry 2243929
Preview
| Coordinates | 2243929.cif |
|---|---|
| Structure factors | 2243929.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylate |
|---|---|
| Formula | C19 H28 N2 O5 S |
| Calculated formula | C19 H28 N2 O5 S |
| SMILES | S(=O)(=O)(N(C(C(=O)N1CCC(CC1)C(=O)OCC)C)c1ccc(cc1)C)C |
| Title of publication | Crystal structures of two alanylpiperidine analogues |
| Authors of publication | Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 8.5368 ± 0.0006 Å |
| b | 9.6594 ± 0.0006 Å |
| c | 13.5173 ± 0.0012 Å |
| α | 75.947 ± 0.006° |
| β | 79.302 ± 0.006° |
| γ | 74.554 ± 0.005° |
| Cell volume | 1033.47 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269933 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 2243929, 2243930 via cif-deposit CGI script. |
2243929.cif 2243929.hkl |
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Users of the data should acknowledge the original authors of the
structural data.