Information card for entry 2021572

Structure parameters

• Common name: Benzoylmetronidazole–maleic acid (1/1)
• Chemical name: 1-[2-(Benzoyloxy)ethyl]-2-methyl-5-nitro-1<i>H</i>-imidazol-3-ium 3-carboxyprop-2-enoate
• Formula: C17 H17 N3 O8
• Calculated formula: C17 H17 N3 O8
• SMILES: O(C(=O)c1ccccc1)CCn1c(N(=O)=O)c[nH+]c1C.[O-]C(=O)/C=C\C(=O)O
• 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: 43.13 ± 0.003 Å
• b: 5.7944 ± 0.0004 Å
• c: 15.2645 ± 0.0011 Å
• α: 90°
• β: 109.6 ± 0.003°
• γ: 90°
• Cell volume: 3593.8 ± 0.4 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302.34 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes