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Information card for entry 7223935
Preview
| Coordinates | 7223935.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CE-ANTHRONE |
|---|---|
| Formula | C22 H24 O6 |
| Calculated formula | C22 H24 O6 |
| SMILES | c12cccc3C(=O)c4cccc(c4Cc13)OCCOCCOCCOCCO2 |
| Title of publication | A New Detection Mechanism involving Keto-Enol Tautomerization: Selective Fluorescence Detection of Al(III) by Dehydration of Secondary Alcohols in Mixed DMSO/Aqueous Media |
| Authors of publication | Alaparthi, Madhubabu; Mariappan, Kadarkaraisamy; Dufek, Eric John; Hoffman, Mariah; Sykes, Andrew |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 12.2726 ± 0.0005 Å |
| b | 13.7003 ± 0.0006 Å |
| c | 22.4713 ± 0.001 Å |
| α | 90° |
| β | 96.752 ± 0.001° |
| γ | 90° |
| Cell volume | 3752.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223935.cif |
| 174572 | 2016-01-19 | cif/ Adding structures of 7223934, 7223935, 7223936 via cif-deposit CGI script. |
7223935.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.