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Information card for entry 2214245
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| Coordinates | 2214245.cif |
|---|---|
| Structure factors | 2214245.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(6-Chloropyridin-3-ylmethyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid |
|---|---|
| Formula | C16 H12 Cl N3 O2 |
| Calculated formula | C16 H12 Cl N3 O2 |
| SMILES | c1ccc(cc1)c1cc(C(=O)O)n(Cc2ccc(Cl)nc2)n1 |
| Title of publication | 1-(6-Chloropyridin-3-ylmethyl)-3-phenyl-1<i>H</i>-pyrazole-5-carboxylic acid |
| Authors of publication | Tang, Zheng; Tang, Zheng; Ding, Xiao-Ling; Dong, Wen-Liang; Zhao, Bao-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2007 |
| Journal volume | 63 |
| Journal issue | 7 |
| Pages of publication | o3348 - o3348 |
| a | 20.543 ± 0.0005 Å |
| b | 54.5902 ± 0.0015 Å |
| c | 5.1134 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5734.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0822 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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