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Information card for entry 7155754
Preview
| Coordinates | 7155754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 Cl2 N O4 |
|---|---|
| Calculated formula | C16 H11 Cl2 N O4 |
| SMILES | c1(cccc(c1C1=Nc2cc(c(cc2C(=O)O1)OC)OC)Cl)Cl |
| Title of publication | Pd-catalyzed regioselective C-H halogenation of quinazolinones and benzoxazinones |
| Authors of publication | Dabiri, Minoo; Farajinia Lehi, Noushin; Kazemi Movahed, Siyavash; Khavasi, Hamid Reza |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.079 ± 0.002 Å |
| b | 8.088 ± 0.003 Å |
| c | 12.7 ± 0.004 Å |
| α | 87.8 ± 0.02° |
| β | 83.42 ± 0.02° |
| γ | 71.65 ± 0.02° |
| Cell volume | 782.5 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0895 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1512 |
| Weighted residual factors for all reflections included in the refinement | 0.1751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198577 (current) | 2017-07-08 | cif/ Adding structures of 7155753, 7155754 via cif-deposit CGI script. |
7155754.cif |
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