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Information card for entry 4516886
Preview
| Coordinates | 4516886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 N2 O3 |
|---|---|
| Calculated formula | C23 H20 N2 O3 |
| SMILES | N1(C(=O)c2cccc3c2c(C1=O)ccc3)c1c(C(C)C)cccc1C(=O)NC |
| 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 | 7.4731 ± 0.0006 Å |
| b | 9.404 ± 0.0008 Å |
| c | 14.367 ± 0.0012 Å |
| α | 93.623 ± 0.002° |
| β | 100.659 ± 0.002° |
| γ | 111.227 ± 0.002° |
| Cell volume | 915.54 ± 0.13 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239614 (current) | 2019-11-24 | cif/ Adding structures of 4516886 via cif-deposit CGI script. |
4516886.cif |
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Users of the data should acknowledge the original authors of the
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