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Information card for entry 7155960
Preview
| Coordinates | 7155960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Cl2 N2 |
|---|---|
| Calculated formula | C15 H10 Cl2 N2 |
| SMILES | Clc1ccc(cc1)c1[nH]nc(c2ccc(Cl)cc2)c1 |
| Title of publication | The diaza-Nazarov cyclization involving a 2,3-diaza-pentadienyl cation for the synthesis of polysubstituted pyrazoles |
| Authors of publication | Aegurla, Balakrishna; Peddinti, Rama Krishna |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 15.2929 ± 0.0005 Å |
| b | 4.803 ± 0.0001 Å |
| c | 17.5928 ± 0.0006 Å |
| α | 90° |
| β | 92.928 ± 0.002° |
| γ | 90° |
| Cell volume | 1290.54 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.817 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202997 (current) | 2017-11-09 | cif/ Adding structures of 7155960 via cif-deposit CGI script. |
7155960.cif |
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Users of the data should acknowledge the original authors of the
structural data.