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Information card for entry 7241663
Preview
| Coordinates | 7241663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N3 O12 |
|---|---|
| Calculated formula | C21 H21 N3 O12 |
| SMILES | N1C(NC(NC1=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(C)C)=C1C(=O)OC(OC1=O)(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 | 28.349 ± 0.011 Å |
| b | 9.848 ± 0.003 Å |
| c | 19.498 ± 0.007 Å |
| α | 90° |
| β | 124.168 ± 0.005° |
| γ | 90° |
| Cell volume | 4504 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
7241663.cif |
| 259581 | 2020-12-06 | cif/ Adding structures of 7241663, 7241664, 7241665, 7241666 via cif-deposit CGI script. |
7241663.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.