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Information card for entry 4516885
Preview
| Coordinates | 4516885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 N2 O4 |
|---|---|
| Calculated formula | C23 H20 N2 O4 |
| SMILES | O(O)C12N(C)C(=O)c3cccc(c3N1C(=O)c1cccc3cccc2c13)C(C)C |
| Title of publication | Autoxidation of Heterocyclic Aminals. |
| Authors of publication | Zhai, Feng; Jordan, Richard F. |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 3055 - 3063 |
| a | 42.788 ± 0.003 Å |
| b | 42.788 ± 0.003 Å |
| c | 7.4202 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 11765 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.14 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239613 (current) | 2019-11-24 | cif/ Adding structures of 4516885 via cif-deposit CGI script. |
4516885.cif |
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Users of the data should acknowledge the original authors of the
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