Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548126
Preview
| Coordinates | 1548126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H24 N2 O |
|---|---|
| Calculated formula | C29 H24 N2 O |
| SMILES | O=C1N([C@@]2(N([C@@H]1c1ccccc1)CCc1c2cccc1)c1ccccc1)c1ccccc1.O=C1N([C@]2(N([C@H]1c1ccccc1)CCc1c2cccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Polycyclic Imidazolidinones via Amine Redox-Annulation. |
| Authors of publication | Zhu, Zhengbo; Lv, Xin; Anesini, Jason E.; Seidel, Daniel |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 23 |
| Pages of publication | 6424 - 6427 |
| a | 10.6445 ± 0.0005 Å |
| b | 18.8991 ± 0.001 Å |
| c | 11.1931 ± 0.0006 Å |
| α | 90° |
| β | 109.71 ± 0.001° |
| γ | 90° |
| Cell volume | 2119.81 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
1548126.cif |
| 204895 | 2018-01-06 | cif/ Updating files of 1548125, 1548126 Original log message: Adding full bibliography for 1548125--1548126.cif. |
1548126.cif |
| 203391 | 2017-11-21 | cif/ Adding structures of 1548126 via cif-deposit CGI script. |
1548126.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.