Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243931
Preview
| Coordinates | 2243931.cif |
|---|---|
| Structure factors | 2243931.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Oxo-1,2-diphenylethyl diisopropylcarbamate |
|---|---|
| Formula | C21 H25 N O3 |
| Calculated formula | C21 H25 N O3 |
| SMILES | O=C([C@@H](OC(=O)N(C(C)C)C(C)C)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 2-oxo-1,2-diphenylethyl diisopropylcarbamate |
| Authors of publication | Martens, Viktor; Görls, Helmar; Imhof, Wolfgang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 15.7976 ± 0.0005 Å |
| b | 5.9184 ± 0.0003 Å |
| c | 19.534 ± 0.0008 Å |
| α | 90° |
| β | 90.31 ± 0.002° |
| γ | 90° |
| Cell volume | 1826.33 ± 0.13 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0853 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269934 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 2243931 via cif-deposit CGI script. |
2243931.cif 2243931.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.