Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240311
Preview
| Coordinates | 7240311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 N2 O2 |
|---|---|
| Calculated formula | C11 H14 N2 O2 |
| SMILES | N1(C(=O)Nc2ccccc2)CCOCC1 |
| Title of publication | Visible-light-promoted oxidative desulphurisation: a strategy for the preparation of unsymmetrical ureas from isothiocyanates and amines using molecular oxygen |
| Authors of publication | Gan, Ziyu; Li, Guoqing; Yan, Qiuli; Deng, Weiseng; Jiang, Yuan-Ye; Yang, Daoshan |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 9 |
| Pages of publication | 2956 - 2962 |
| a | 8.1026 ± 0.0007 Å |
| b | 15.7929 ± 0.0013 Å |
| c | 8.4783 ± 0.0008 Å |
| α | 90° |
| β | 104.183 ± 0.003° |
| γ | 90° |
| Cell volume | 1051.84 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240311.cif |
| 257617 | 2020-10-06 | cif/ Updating files of 7240310, 7240311 Original log message: Adding full bibliography for 7240310--7240311.cif. |
7240311.cif |
| 252846 | 2020-06-05 | cif/ Updating files of 7240310, 7240311 Original log message: Adding full bibliography for 7240310--7240311.cif. |
7240311.cif |
| 250761 | 2020-04-15 | cif/ Adding structures of 7240310, 7240311 via cif-deposit CGI script. |
7240311.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.