Information card for entry 2021570

Structure parameters

• Common name: Benzoylmetronidazole‒3-aminobenzoic acid (1/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒3-aminobenzoic acid (1/1)
• Formula: C20 H20 N4 O6
• Calculated formula: C20 H20 N4 O6
• SMILES: O=N(=O)c1n(c(nc1)C)CCOC(=O)c1ccccc1.OC(=O)c1cccc(N)c1
• Title of publication: The design of novel metronidazole benzoate structures: exploring stoichiometric diversity
• Authors of publication: Santiago de Oliveira, Yara; Saraiva Costa, Wendell; Ferreira Borges, Poliana; Silmara Alves de Santana, Maria; Ayala, Alejandro Pedro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• a: 7.9316 ± 0.0007 Å
• b: 11.9585 ± 0.0012 Å
• c: 12.1978 ± 0.0012 Å
• α: 76.362 ± 0.003°
• β: 78.927 ± 0.003°
• γ: 79.583 ± 0.003°
• Cell volume: 1092.21 ± 0.18 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes