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Information card for entry 4515873
Preview
| Coordinates | 4515873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H17 N3 O4 S3 |
|---|---|
| Calculated formula | C23 H17 N3 O4 S3 |
| SMILES | S(=O)(=O)(N(S(=O)(=O)c1ccccc1)c1n2ccccc2nc1c1sccc1)c1ccccc1 |
| Title of publication | (Diacetoxy)iodobenzene-Mediated Regioselective Imidation of Imidazoheterocycles with <i>N</i>-Fluorobenzenesulfonimide. |
| Authors of publication | Singsardar, Mukta; Mondal, Susmita; Sarkar, Rajib; Hajra, Alakananda |
| Journal of publication | ACS omega |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 12505 - 12512 |
| a | 12.59 ± 0.03 Å |
| b | 19.81 ± 0.05 Å |
| c | 18.88 ± 0.04 Å |
| α | 90° |
| β | 97.17 ± 0.02° |
| γ | 90° |
| Cell volume | 4672 ± 19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1507 |
| Residual factor for significantly intense reflections | 0.0931 |
| Weighted residual factors for significantly intense reflections | 0.2481 |
| Weighted residual factors for all reflections included in the refinement | 0.293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.803 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225965 (current) | 2019-11-10 | cif/ Adding structures of 4515873 via cif-deposit CGI script. |
4515873.cif |
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Users of the data should acknowledge the original authors of the
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