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Information card for entry 7116303
Preview
| Coordinates | 7116303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | a131207mor1 |
|---|---|
| Formula | C22 H18 N2 O2 S |
| Calculated formula | C22 H18 N2 O2 S |
| SMILES | S(=O)(=O)(/N=C1\Nc2c(/C1=C\c1ccccc1)cccc2)c1ccc(cc1)C |
| Title of publication | Regioselective Csp(2)-H dual functionalization of indoles using hypervalent iodine(iii): bromo-amination via 1,3-migration of imides on indolyl(phenyl)iodonium imides. |
| Authors of publication | Moriyama, Katsuhiko; Ishida, Kazuma; Togo, Hideo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 12 |
| Pages of publication | 2273 - 2276 |
| a | 9.9285 ± 0.0007 Å |
| b | 10.1079 ± 0.0007 Å |
| c | 10.4705 ± 0.0007 Å |
| α | 66.69 ± 0.001° |
| β | 76.007 ± 0.001° |
| γ | 89.854 ± 0.001° |
| Cell volume | 931.25 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0651 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116303.cif |
| 180277 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63. |
7116303.cif |
| 130920 | 2015-02-04 | cif/ Updating files of 7116301, 7116302, 7116303, 7116304, 7116305 Original log message: Adding full bibliography for 7116301--7116305.cif. |
7116303.cif |
| 129377 | 2015-01-06 | cif/ Adding structures of 7116301, 7116302, 7116303, 7116304, 7116305 via cif-deposit CGI script. |
7116303.cif |
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Users of the data should acknowledge the original authors of the
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