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Information card for entry 7055060
Preview
| Coordinates | 7055060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H36 N2 O6 S2 |
|---|---|
| Calculated formula | C35 H36 N2 O6 S2 |
| SMILES | S(=O)(=O)(N1c2c([C@@H]3N4[C@@](c5sccc5)([C@H](C(=O)OCC)[C@H]3C1)c1c(CC4)cc(OC)c(OC)c1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@H]3N4[C@](c5sccc5)([C@@H](C(=O)OCC)[C@@H]3C1)c1c(CC4)cc(OC)c(OC)c1)cccc2)c1ccc(cc1)C |
| Title of publication | Highly diastereoselective synthesis of polycyclic amines via redox neutral C‒H functionalization |
| Authors of publication | Pavan Kumar, Chottanahalli S.; Harsha, Kachigere B.; Sandhya, Nagarakere C.; Ramesha, Ajjalli B.; Mantelingu, Kempegowda; Rangappa, Kanchugarakoppal S. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 11 |
| Pages of publication | 8397 |
| a | 17.574 ± 0.0017 Å |
| b | 8.964 ± 0.0009 Å |
| c | 20.843 ± 0.002 Å |
| α | 90° |
| β | 106.682 ± 0.004° |
| γ | 90° |
| Cell volume | 3145.3 ± 0.5 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1671 |
| Weighted residual factors for all reflections included in the refinement | 0.1727 |
| 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 |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055060.cif |
| 171322 | 2015-12-09 | cif/ Updating files of 7055058, 7055059, 7055060 Original log message: Adding full bibliography for 7055058--7055060.cif. |
7055060.cif |
| 153487 | 2015-08-18 | cif/ Adding structures of 7055058, 7055059, 7055060 via cif-deposit CGI script. |
7055060.cif |
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