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Information card for entry 4130806
Preview
| Coordinates | 4130806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 O2 S |
|---|---|
| Calculated formula | C18 H18 N2 O2 S |
| SMILES | s1ccc2c1C1N(CC2)C(=O)N(C(=O)CC1)Cc1ccccc1 |
| Title of publication | Capture-Collapse Heterocyclization: 1,3-Diazepanes by C-N Reductive Elimination from Rhodacyclopentanones. |
| Authors of publication | McCreanor, Niall G.; Stanton, Steven; Bower, John F. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 36 |
| Pages of publication | 11465 - 11468 |
| a | 16.4142 ± 0.0005 Å |
| b | 10.5216 ± 0.0003 Å |
| c | 19.1349 ± 0.0006 Å |
| α | 90° |
| β | 101.713 ± 0.0016° |
| γ | 90° |
| Cell volume | 3235.85 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0843 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130806.cif |
| 241171 | 2019-11-25 | cif/ Adding structures of 4130806 via cif-deposit CGI script. |
4130806.cif |
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Users of the data should acknowledge the original authors of the
structural data.