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Information card for entry 1551717
Preview
| Coordinates | 1551717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 F N O4 S |
|---|---|
| Calculated formula | C18 H16 F N O4 S |
| SMILES | n1oc(cc1c1ccc(cc1)F)CCOS(=O)(=O)c1ccc(cc1)C |
| Title of publication | Synthesis and Structural Conformation of a Novel Isoxazole Derivative: 5-(3-Dimethylane-p-tolylsulfonyl)-propyl-3-(4-flurophenyl)-isoxazole |
| Authors of publication | PRASAD, T. N. Mahadeva; SADASHIVA, M. P.; THIPPESWAMY, G. B.; RAGHAVA, B.; LAKSHMINARAYANA, B. N.; SRIDHAR, M. A.; PRASAD, J. Shashidhara; RANGAPPA, K. S. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2011 |
| Journal volume | 27 |
| Pages of publication | 17 |
| a | 5.935 ± 0.0006 Å |
| b | 10.185 ± 0.0014 Å |
| c | 14.827 ± 0.002 Å |
| α | 104.938 ± 0.004° |
| β | 97.96 ± 0.008° |
| γ | 90.933 ± 0.006° |
| Cell volume | 856.36 ± 0.19 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551717.cif |
| 216329 | 2019-06-20 | cif/ Adding structures of 1551717 via cif-deposit CGI script. |
1551717.cif |
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Users of the data should acknowledge the original authors of the
structural data.