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Information card for entry 4123818
Preview
| Coordinates | 4123818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H17 N O2 |
|---|---|
| Calculated formula | C14 H17 N O2 |
| SMILES | c12ccccc1C(=O)N(C12CCCCC1)OC |
| Title of publication | Iodoarene-Catalyzed Stereospecific Intramolecular sp(3) C-H Amination: Reaction Development and Mechanistic Insights. |
| Authors of publication | Zhu, Chendan; Liang, Yong; Hong, Xin; Sun, Heqing; Sun, Wei-Yin; Houk, K. N.; Shi, Zhuangzhi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7564 - 7567 |
| a | 6.737 ± 0.003 Å |
| b | 12.384 ± 0.005 Å |
| c | 14.328 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1195.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1562 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4123818.cif |
| 176428 | 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. |
4123818.cif |
| 140126 | 2015-07-05 | cif/ Updating files of 4123818 Original log message: Adding full bibliography for 4123818.cif. |
4123818.cif |
| 139146 | 2015-06-13 | cif/ Adding structures of 4123818 via cif-deposit CGI script. |
4123818.cif |
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Users of the data should acknowledge the original authors of the
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