Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542599
Preview
| Coordinates | 1542599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H30 N2 O |
|---|---|
| Calculated formula | C37 H30 N2 O |
| SMILES | C12(C(=N\C(=O)N(C)C)\C=CC=C1)C(=C(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Pd(II)-Catalyzed ortho-C-H Olefination/Dearomatization of N-Aryl Ureas: An Approach to Imine Derivatives. |
| Authors of publication | Jiang, Pingping; Xu, Yongbao; Sun, Fuxing; Liu, Xufei; Li, Feng; Yu, Renfu; Li, Yang; Wang, Qifeng |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 1426 - 1429 |
| a | 20.5458 ± 0.0011 Å |
| b | 14.0737 ± 0.0007 Å |
| c | 20.9813 ± 0.0011 Å |
| α | 90° |
| β | 108.671 ± 0.002° |
| γ | 90° |
| Cell volume | 5747.6 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1489 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1543 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542599.cif |
| 182022 | 2016-04-12 | cif/1 Fixing some Z values and formulae |
1542599.cif |
| 181458 | 2016-04-04 | cif/ Updating files of 1542598, 1542599, 1542600 Original log message: Adding full bibliography for 1542598--1542600.cif. |
1542599.cif |
| 177148 | 2016-03-03 | cif/ Adding structures of 1542599 via cif-deposit CGI script. |
1542599.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.