Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243930
Preview
| Coordinates | 2243930.cif |
|---|---|
| Structure factors | 2243930.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylic acid |
|---|---|
| Formula | C17 H24 N2 O5 S |
| Calculated formula | C17 H24 N2 O5 S |
| SMILES | S(=O)(=O)(N(C(C(=O)N1CCC(CC1)C(=O)O)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 | 12.1013 ± 0.0002 Å |
| b | 12.3092 ± 0.0002 Å |
| c | 12.4348 ± 0.0003 Å |
| α | 90° |
| β | 100.546 ± 0.002° |
| γ | 90° |
| Cell volume | 1820.97 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0615 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.113 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
2243930.cif 2243930.hkl |
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.