Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554580
Preview
| Coordinates | 1554580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H26 Cl N5 O |
|---|---|
| Calculated formula | C35 H26 Cl N5 O |
| SMILES | c1(ccccc1)N1C(=O)[C@@]2(C(=N1)c1ccccc1)C(=C[C@H](c1c(cccc1)Cl)C(=C2N)C#N)c1ccccc1.CC#N |
| Title of publication | Stereoselective synthesis of spirocyclohexadiene-pyrazolones via organic base and/or hydrogen bonding assisted [3 + 3] annulation reactions |
| Authors of publication | Sun, Bing-Bing; Zhang, Jun-Qi; Chen, Jun-Bo; Fan, Wei-Tai; Yu, Jie-Qiang; Hu, Jia-Ming; Wang, Xing-Wang |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1842 |
| a | 11.351 ± 0.002 Å |
| b | 11.9996 ± 0.0017 Å |
| c | 21.215 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2889.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554580.cif |
| 237372 | 2019-11-24 | cif/ Adding structures of 1554580, 1554581 via cif-deposit CGI script. |
1554580.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.