Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7241665
Preview
| Coordinates | 7241665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H35 Cl2 N3 O6 |
|---|---|
| Calculated formula | C28 H35 Cl2 N3 O6 |
| SMILES | C1(C(=O)CC(CC1=O)(C)C)=C1NC(=C2C(=O)CC(CC2=O)(C)C)NC(=C2C(=O)CC(CC2=O)(C)C)N1.C(Cl)Cl |
| Title of publication | Circular linkage of intramolecular multi-hydrogen bonding frameworks through nucleophilic substitutions of β-dicarbonyls onto cyanuric chloride and subsequent tautomerisation |
| Authors of publication | Awatani, Ayano; Suzuki, Masaaki |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 64 |
| Pages of publication | 39033 - 39036 |
| a | 11.271 ± 0.0011 Å |
| b | 11.3037 ± 0.0002 Å |
| c | 12.5205 ± 0.0008 Å |
| α | 73.166 ± 0.014° |
| β | 87.132 ± 0.018° |
| γ | 65.188 ± 0.016° |
| Cell volume | 1381.2 ± 0.3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0553 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1671 |
| Weighted residual factors for all reflections included in the refinement | 0.1694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
7241665.cif |
| 259581 | 2020-12-06 | cif/ Adding structures of 7241663, 7241664, 7241665, 7241666 via cif-deposit CGI script. |
7241665.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.