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Information card for entry 1543727
Preview
| Coordinates | 1543727.cif |
|---|---|
| Structure factors | 1543727.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
|---|---|
| Formula | C17 H12 Cl2 N2 O2 |
| Calculated formula | C17 H12 Cl2 N2 O2 |
| SMILES | Clc1c(Oc2n(nc(c2C=O)C)c2ccccc2)ccc(Cl)c1 |
| Title of publication | 5-(2,4-Dichlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde |
| Authors of publication | Kumar, S. Madan; Manju, N.; Asma; Kalluraya, Balakrishna; Byrappa, K.; Warad, Ismail |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161111 |
| a | 10.113 ± 0.008 Å |
| b | 13.278 ± 0.01 Å |
| c | 12.224 ± 0.01 Å |
| α | 90° |
| β | 102.219 ± 0.015° |
| γ | 90° |
| Cell volume | 1604 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1142 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543727.cif 1543727.hkl |
| 184628 | 2016-07-23 | cif/ hkl/ Adding structures of 1543727 via cif-deposit CGI script. |
1543727.cif 1543727.hkl |
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Users of the data should acknowledge the original authors of the
structural data.