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Information card for entry 2021647
Preview
| Coordinates | 2021647.cif |
|---|---|
| Structure factors | 2021647.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methyl-5-(4-nitrophenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C17 H13 N3 O4 |
| Calculated formula | C17 H13 N3 O4 |
| SMILES | n1(nc(c(c1Oc1ccc(cc1)N(=O)=O)C=O)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 | 14.1163 ± 0.0009 Å |
| b | 11.7268 ± 0.0007 Å |
| c | 9.3982 ± 0.0005 Å |
| α | 90° |
| β | 94.259 ± 0.003° |
| γ | 90° |
| Cell volume | 1551.47 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.09 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1213 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2021647.cif 2021647.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.