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Information card for entry 4130805
Preview
| Coordinates | 4130805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N2 O4 |
|---|---|
| Calculated formula | C22 H24 N2 O4 |
| SMILES | O(C)c1cc2c(cc1OC)C1N(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 | 9.614 ± 0.002 Å |
| b | 10.268 ± 0.002 Å |
| c | 10.553 ± 0.002 Å |
| α | 67.181 ± 0.004° |
| β | 83.169 ± 0.004° |
| γ | 84.093 ± 0.004° |
| Cell volume | 951.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4130805.cif |
| 241170 | 2019-11-25 | cif/ Adding structures of 4130805 via cif-deposit CGI script. |
4130805.cif |
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Users of the data should acknowledge the original authors of the
structural data.