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Information card for entry 7241666
Preview
| Coordinates | 7241666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H33 N3 O6 |
|---|---|
| Calculated formula | C27 H33 N3 O6 |
| SMILES | O(c1nc(OC2=CC(=O)CC(C2)(C)C)nc(OC2=CC(=O)CC(C)(C2)C)n1)C1=CC(=O)CC(C1)(C)C |
| 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 | 17.963 ± 0.002 Å |
| b | 7.3777 ± 0.0008 Å |
| c | 20.201 ± 0.002 Å |
| α | 90° |
| β | 105.543 ± 0.003° |
| γ | 90° |
| Cell volume | 2579.2 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0752 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
7241666.cif |
| 259581 | 2020-12-06 | cif/ Adding structures of 7241663, 7241664, 7241665, 7241666 via cif-deposit CGI script. |
7241666.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.