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Information card for entry 2242737
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| Coordinates | 2242737.cif |
|---|---|
| Structure factors | 2242737.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 1-phenyl-1<i>H</i>-pyrazole-3,4-dicarboxylate |
|---|---|
| Formula | C13 H12 N2 O4 |
| Calculated formula | C13 H12 N2 O4 |
| SMILES | n1(nc(c(c1)C(=O)OC)C(=O)OC)c1ccccc1 |
| Title of publication | Four 1-aryl-1<i>H</i>-pyrazole-3,4-dicarboxylate derivatives: synthesis, molecular conformation and hydrogen bonding |
| Authors of publication | Asma; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1783 - 1789 |
| a | 5.9 ± 0.0004 Å |
| b | 14.5273 ± 0.0012 Å |
| c | 14.8726 ± 0.0012 Å |
| α | 90° |
| β | 98.867 ± 0.003° |
| γ | 90° |
| Cell volume | 1259.51 ± 0.17 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0924 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211942 (current) | 2018-11-14 | cif/ hkl/ Adding structures of 2242736, 2242737, 2242738, 2242739 via cif-deposit CGI script. |
2242737.cif 2242737.hkl |
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Users of the data should acknowledge the original authors of the
structural data.