Information card for entry 2022003

Structure parameters

• Common name: Tinidazole
• Chemical name: 1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole
• Formula: C8 H13 N3 O4 S
• Calculated formula: C8 H13 N3 O4 S
• SMILES: c1(C)n(c(cn1)N(=O)=O)CCS(=O)(=O)CC
• 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: 11.8658 ± 0.0007 Å
• b: 5.4786 ± 0.0003 Å
• c: 16.7291 ± 0.0009 Å
• α: 90°
• β: 97.296 ± 0.002°
• γ: 90°
• Cell volume: 1078.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes