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Information card for entry 1554417
Preview
| Coordinates | 1554417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 N2 O3 |
|---|---|
| Calculated formula | C12 H12 N2 O3 |
| SMILES | N(N=O)(c1cc2oc(=O)cc(c2cc1)C)CC |
| Title of publication | Mild dealkylative N-nitrosation of N,N-dialkylaniline derivatives for convenient preparation of photo-triggered and photo-calibrated NO donors |
| Authors of publication | Qiu, Shaobing; Guo, Chunlei; Wang, Mingkang; Sun, Zhenglong; Li, Hui; Qian, Xuhong; Yang, Youjun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 22 |
| Pages of publication | 3206 |
| a | 11.2278 ± 0.0005 Å |
| b | 13.7389 ± 0.0006 Å |
| c | 7.4364 ± 0.0003 Å |
| α | 90° |
| β | 107.173 ± 0.001° |
| γ | 90° |
| Cell volume | 1095.98 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237219 (current) | 2019-11-24 | cif/ Adding structures of 1554416, 1554417, 1554418 via cif-deposit CGI script. |
1554417.cif |
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Users of the data should acknowledge the original authors of the
structural data.