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Information card for entry 1553433
Preview
| Coordinates | 1553433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3k |
|---|---|
| Chemical name | 3k |
| Formula | C21 H12 Cl N3 O2 |
| Calculated formula | C21 H12 Cl N3 O2 |
| SMILES | c1ccc2cccc(c2n1)N1c2c(cccn2)Oc2c(C1=O)ccc(c2)Cl |
| Title of publication | Cu-catalyzed one-pot synthesis of fused oxazepinone derivatives via sp2 C‒H and O‒H cross-dehydrogenative coupling |
| Authors of publication | Zhang, Zeyuan; Dai, Zhen; Ma, Xinkun; Liu, Yihan; Ma, Xiaojun; Li, Wanli; Ma, Chen |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 7 |
| Pages of publication | 799 |
| a | 7.147 ± 0.0016 Å |
| b | 7.9449 ± 0.0018 Å |
| c | 16.405 ± 0.004 Å |
| α | 101.767 ± 0.002° |
| β | 96.018 ± 0.002° |
| γ | 106.731 ± 0.0018° |
| Cell volume | 859.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.141 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234991 (current) | 2019-11-23 | cif/ Adding structures of 1553432, 1553433 via cif-deposit CGI script. |
1553433.cif |
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Users of the data should acknowledge the original authors of the
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