Information card for entry 2022004

Structure parameters

• 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 ų
• 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