Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1529858
Preview
| Coordinates | 1529858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N2 O5 S |
|---|---|
| Calculated formula | C20 H22 N2 O5 S |
| SMILES | C1(=O)N(C(CN1Cc1ccccc1)COC(=O)C)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Catalyst-Controlled Amino- versus Oxy-Acetoxylation of Urea-Tethered Alkenes: Efficient Synthesis of Cyclic Ureas and Isoureas. |
| Authors of publication | Rao, Wei-Hao; Yin, Xue-Song; Shi, Bing-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3758 - 3761 |
| a | 5.9849 ± 0.0003 Å |
| b | 8.35 ± 0.0004 Å |
| c | 21.2894 ± 0.001 Å |
| α | 90.789 ± 0.002° |
| β | 92.849 ± 0.002° |
| γ | 107.436 ± 0.006° |
| Cell volume | 1013.32 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0989 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 154516 (current) | 2015-09-05 | cif/ Adding structures of 1529858 via cif-deposit CGI script. |
1529858.cif |
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.