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Information card for entry 7225916
Preview
| Coordinates | 7225916.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H13 Br Cl2 N2 |
|---|---|
| Calculated formula | C21 H13 Br Cl2 N2 |
| SMILES | Brc1ccc(c2cc(nn2c2ccc(cc2)Cl)c2ccc(cc2)Cl)cc1 |
| Title of publication | Brönsted acid-mediated Annulations of 1-Cyanocyclopropane-1-carboxylates with Arylhydrazines: Efficient Strategy for Synthesis of 1,3,5-Trisubstituted Pyrazoles |
| Authors of publication | Xue, Shuwen; Liu, Jiaming; Qing, Xushun; Wang, Cunde |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 9.1743 ± 0.0006 Å |
| b | 12.4421 ± 0.0009 Å |
| c | 16.598 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1894.6 ± 0.2 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0833 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1928 |
| Weighted residual factors for all reflections included in the refinement | 0.2118 |
| 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 |
|---|---|---|---|
| 184440 (current) | 2016-07-13 | cif/ Adding structures of 7225912, 7225913, 7225914, 7225915, 7225916 via cif-deposit CGI script. |
7225916.cif |
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