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Information card for entry 7120075
Preview
| Coordinates | 7120075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N4 O4 |
|---|---|
| Calculated formula | C22 H24 N4 O4 |
| SMILES | c1ccccc1COC(=O)c1ccccc1n1cc(CNC(=O)OC(C)(C)C)nn1 |
| Title of publication | Towards a fragment-based approach in gelator design: halogen effects leading to thixotropic, mouldable and self-healing systems in aryl-triazolyl amino acid-based gelators! |
| Authors of publication | Srivastava, Bhartendu K.; Manheri, Muraleedharan K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 32 |
| Pages of publication | 4485 - 4488 |
| a | 5.3164 ± 0.0001 Å |
| b | 11.583 ± 0.0003 Å |
| c | 17.1059 ± 0.0004 Å |
| α | 84.2779 ± 0.0012° |
| β | 82.5641 ± 0.0012° |
| γ | 85.7426 ± 0.0012° |
| Cell volume | 1037.31 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7120075.cif |
| 196212 | 2017-05-05 | cif/ Adding structures of 7120075 via cif-deposit CGI script. |
7120075.cif |
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Users of the data should acknowledge the original authors of the
structural data.