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Information card for entry 7115388
Preview
| Coordinates | 7115388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N O3 |
|---|---|
| Calculated formula | C19 H19 N O3 |
| SMILES | O=C1N(C[C@@H]([C@H]1C(=O)OCC)c1ccccc1)c1ccccc1.O=C1N(C[C@H]([C@@H]1C(=O)OCC)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of nitrogen heterocycles via alpha-aminoalkyl radicals generated from alpha-silyl secondary amines under visible light irradiation |
| Authors of publication | Kazunari Nakajima; Mai Kitagawa; Yuya Ashida; Yoshihiro Miyake; Yoshiaki Nishibayashi |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 8900 |
| a | 7.949 ± 0.0018 Å |
| b | 9.913 ± 0.003 Å |
| c | 11.241 ± 0.003 Å |
| α | 96.837 ± 0.005° |
| β | 105.663 ± 0.005° |
| γ | 109.836 ± 0.005° |
| Cell volume | 780.3 ± 0.4 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115388.cif |
| 180267 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53. |
7115388.cif |
| 124269 | 2014-09-26 | cif/ Adding structures of 7115388 via cif-deposit CGI script. |
7115388.cif |
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Users of the data should acknowledge the original authors of the
structural data.