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Information card for entry 1566802
Preview
| Coordinates | 1566802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HM |
|---|---|
| Chemical name | HM-643S |
| Formula | C16 H12 N2 S |
| Calculated formula | C16 H12 N2 S |
| SMILES | S=C(Nc1c2c(ccc1)cccc2)c1ncccc1 |
| Title of publication | Directing group switch in copper-catalyzed electrophilic C–H amination/migratory annulation cascade: divergent access to benzimidazolone/benzimidazole |
| Authors of publication | Begam, Hasina Mamataj; Nandi, Shantanu; Jana, Ranjan |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 6.1282 ± 0.0002 Å |
| b | 14.1422 ± 0.0004 Å |
| c | 14.4603 ± 0.0004 Å |
| α | 90° |
| β | 95.255 ± 0.001° |
| γ | 90° |
| Cell volume | 1247.95 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274534 (current) | 2022-04-15 | cif/ Adding structures of 1566801, 1566802, 1566803, 1566804, 1566805 via cif-deposit CGI script. |
1566802.cif |
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Users of the data should acknowledge the original authors of the
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