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Information card for entry 4122992
Preview
| Coordinates | 4122992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 Br N2 O2 S Si |
|---|---|
| Calculated formula | C23 H27 Br N2 O2 S Si |
| SMILES | Brc1ccc2N(S(=O)(=O)c3c4ncccc4ccc3)[C@@H]([C@H]([SiH](CC)CC)Cc2c1)C.Brc1ccc2N(S(=O)(=O)c3c4ncccc4ccc3)[C@H]([C@@H]([SiH](CC)CC)Cc2c1)C |
| Title of publication | Boron-Catalyzed Silylative Reduction of Quinolines: Selective sp(3) C-Si Bond Formation. |
| Authors of publication | Gandhamsetty, Narasimhulu; Joung, Seewon; Park, Sung-Woo; Park, Sehoon; Chang, Sukbok |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Pages of publication | 141120154130001 |
| a | 17.1983 ± 0.0012 Å |
| b | 8.0849 ± 0.0006 Å |
| c | 17.9476 ± 0.0014 Å |
| α | 90° |
| β | 111.473 ± 0.002° |
| γ | 90° |
| Cell volume | 2322.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1036 |
| Residual factor for significantly intense reflections | 0.0882 |
| Weighted residual factors for significantly intense reflections | 0.2242 |
| Weighted residual factors for all reflections included in the refinement | 0.2375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4122992.cif |
| 179031 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29. |
4122992.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4122992.cif |
| 127692 | 2014-11-21 | cif/ Adding structures of 4122992 via cif-deposit CGI script. |
4122992.cif |
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Users of the data should acknowledge the original authors of the
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