Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157748
Preview
| Coordinates | 7157748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | KUTYY-29bicycloBn |
|---|---|
| Formula | C20 H19 N5 O4 |
| Calculated formula | C20 H19 N5 O4 |
| SMILES | O=N(=O)C1=CN([C@@H]2N(Cc3ccccc3)[C@H]1NC=C2N(=O)=O)Cc1ccccc1.O=N(=O)C1=CN([C@H]2N(Cc3ccccc3)[C@@H]1NC=C2N(=O)=O)Cc1ccccc1 |
| Title of publication | Synthesis and intramolecular ring transformation of N,N′-dialkylated 2,6,9-triazabicyclo[3.3.1]nonadienes |
| Authors of publication | Nakaike, Yumi; Yoshida, Yusuke; Yokoyama, Soichi; Ito, Akitaka; Nishiwaki, Nagatoshi |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 44 |
| Pages of publication | 9109 - 9116 |
| a | 14.4032 ± 0.0016 Å |
| b | 9.8582 ± 0.0002 Å |
| c | 19.916 ± 0.002 Å |
| α | 90° |
| β | 140.02 ± 0.02° |
| γ | 90° |
| Cell volume | 1817 ± 0.8 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93.15 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157748.cif |
| 259439 | 2020-12-02 | cif/ Adding structures of 7157747, 7157748 via cif-deposit CGI script. |
7157748.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.