Information card for entry 2021575

Structure parameters

• Common name: Benzoylmetronidazole‒fumaric acid (2/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒fumaric acid (2/1)
• Formula: C30 H30 N6 O12
• Calculated formula: C30 H30 N6 O12
• SMILES: c1(C)n(c(cn1)N(=O)=O)CCOC(=O)c1ccccc1.C(=O)(O)/C=C/C(=O)O.c1(C)n(c(cn1)N(=O)=O)CCOC(=O)c1ccccc1
• 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: 9.0358 ± 0.0005 Å
• b: 26.6419 ± 0.0014 Å
• c: 6.8796 ± 0.0003 Å
• α: 90°
• β: 102.419 ± 0.002°
• γ: 90°
• Cell volume: 1617.38 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes