Information card for entry 2021577

Structure parameters

• Common name: Benzoylmetronidazole‒2,6-dihydroxybenzoic acid (1/1)
• Chemical name: 1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 2,6-dihydroxybenzoate
• Formula: C20 H19 N3 O8
• Calculated formula: C20 H19 N3 O8
• SMILES: O(CCn1c([nH+]cc1N(=O)=O)C)C(=O)c1ccccc1.O=C([O-])c1c(O)cccc1O
• 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: 8.2443 ± 0.0004 Å
• b: 15.9009 ± 0.0007 Å
• c: 15.4526 ± 0.0008 Å
• α: 90°
• β: 102.454 ± 0.002°
• γ: 90°
• Cell volume: 1978.04 ± 0.17 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301.07 K
• Number of distinct elements: 4
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes