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Information card for entry 4124566
Preview
| Coordinates | 4124566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | YS4-053 |
|---|---|
| Chemical name | hartwig85 |
| Formula | C13 H15 N |
| Calculated formula | C13 H15 N |
| Title of publication | Anti-Markovnikov Hydroheteroarylation of Unactivated Alkenes with Indoles, Pyrroles, Benzofurans, and Furans Catalyzed by a Nickel-N-Heterocyclic Carbene System. |
| Authors of publication | Schramm, York; Takeuchi, Makoto; Semba, Kazuhiko; Nakao, Yoshiaki; Hartwig, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 38 |
| Pages of publication | 12215 - 12218 |
| a | 9.2388 ± 0.0004 Å |
| b | 14.9261 ± 0.0007 Å |
| c | 7.4031 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1020.88 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.0833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4124566.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. |
4124566.cif |
| 159587 | 2015-10-05 | cif/ Adding structures of 4124566 via cif-deposit CGI script. |
4124566.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.