Information card for entry 2021576

Structure parameters

• Common name: Benzoylmetronidazole‒malonic acid (4/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒malonic acid (4/1)
• Formula: C29 H28 N6 O12
• Calculated formula: C29 H28 N6 O12
• 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: 26.1542 ± 0.0004 Å
• b: 7.2708 ± 0.0001 Å
• c: 16.6719 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3170.36 ± 0.09 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.2572
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes