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Information card for entry 2022004
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| Coordinates | 2022004.cif |
|---|---|
| Structure factors | 2022004.hkl |
| Original IUCr paper | HTML |
| Common name | Tinidazole‒vanillic acid (1/1) |
|---|---|
| Chemical name | 1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole; 4-hydroxy-3-methoxybenzoic acid |
| Formula | C16 H21 N3 O8 S |
| Calculated formula | C16 H21 N3 O8 S |
| SMILES | c1(cnc(C)n1CCS(=O)(=O)CC)N(=O)=O.c1(cc(c(cc1)O)OC)C(=O)O |
| Title of publication | Crystal structures, thermal stabilities, and dissolution behaviours of tinidazole and the tinidazole‒vanillic acid cocrystal: insights from energy frameworks |
| Authors of publication | Zheng, Kang; Xie, Changjian; Li, Xiaowei; Wu, Weiwei; Li, Ao; Qian, Shaosong; Pang, Qiuxiang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 11.1206 ± 0.0005 Å |
| b | 12.6519 ± 0.0006 Å |
| c | 13.6042 ± 0.0006 Å |
| α | 98.078 ± 0.001° |
| β | 97.793 ± 0.001° |
| γ | 99.78 ± 0.001° |
| Cell volume | 1842.42 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250534 (current) | 2020-04-09 | cif/ hkl/ Adding structures of 2022003, 2022004 via cif-deposit CGI script. |
2022004.cif 2022004.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.