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Information card for entry 7112124
Preview
| Coordinates | 7112124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 Cl2 N O3 |
|---|---|
| Calculated formula | C18 H13 Cl2 N O3 |
| SMILES | Clc1cc(Cl)cc(c2c(C(=O)OCC)nc(c3ccccc3)o2)c1 |
| Title of publication | Regioselective synthesis of oxazole derivatives via palladium-catalyzed and copper-mediated cascade oxidative cyclization |
| Authors of publication | Jia Zheng; Min Zhang; Liangbin Huang; Xiaohan Hu; Wanqing Wu; Huawen Huang; Huangfeng Jiang |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3609 |
| a | 7.4219 ± 0.0015 Å |
| b | 9.3714 ± 0.0019 Å |
| c | 13.52 ± 0.003 Å |
| α | 109.06 ± 0.03° |
| β | 94.1 ± 0.03° |
| γ | 108.6 ± 0.03° |
| Cell volume | 826 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112124.cif |
| 180235 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21. |
7112124.cif |
| 105900 | 2014-03-14 | cif/ Adding structures of 7112124 via cif-deposit CGI script. |
7112124.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.