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Information card for entry 4120623
Preview
| Coordinates | 4120623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | CS-16069 |
|---|---|
| Chemical name | hartwig45 |
| Formula | C24 H22 Br N |
| Calculated formula | C24 H22 Br N |
| SMILES | [C@H](C)(CC)n1cc(c2cc(ccc12)c1ccc(cc1)c1ccccc1)Br |
| Title of publication | Iridium-Catalyzed, Intermolecular Hydroamination of Unactivated Alkenes with Indoles. |
| Authors of publication | Sevov, Christo S.; Zhou, Jianrong Steve; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 8 |
| Pages of publication | 3200 |
| a | 7.7727 ± 0.0004 Å |
| b | 10.1494 ± 0.0006 Å |
| c | 24.4112 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1925.76 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
4120623.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4120623.cif |
| 178983 | 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 4/12/06. |
4120623.cif |
| 106631 | 2014-03-15 | cif/ Adding structures of 4120623 via cif-deposit CGI script. |
4120623.cif |
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Users of the data should acknowledge the original authors of the
structural data.