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Information card for entry 2021650
Preview
| Coordinates | 2021650.cif |
|---|---|
| Structure factors | 2021650.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>RS</i>)-2-Acetyl-5-(4-azidophenyl)-5'-(2-chlorophenoxy)-3'-methyl-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole] |
|---|---|
| Formula | C27 H22 Cl N7 O2 |
| Calculated formula | C27 H22 Cl N7 O2 |
| SMILES | n1(nc(c(c1Oc1c(Cl)cccc1)C1N(N=C(C1)c1ccc(cc1)N=N#N)C(=O)C)C)c1ccccc1 |
| Title of publication | Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions |
| Authors of publication | Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 10.8804 ± 0.0004 Å |
| b | 11.3363 ± 0.0004 Å |
| c | 11.5737 ± 0.0004 Å |
| α | 97.294 ± 0.002° |
| β | 90.05 ± 0.002° |
| γ | 117.84 ± 0.002° |
| Cell volume | 1249.15 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0866 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215469 (current) | 2019-05-24 | cif/ hkl/ Adding structures of 2021646, 2021647, 2021648, 2021649, 2021650, 2021651 via cif-deposit CGI script. |
2021650.cif 2021650.hkl |
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Users of the data should acknowledge the original authors of the
structural data.