Information card for entry 2021574

Structure parameters

• Common name: Benzoylmetronidazole‒resorcinol (2/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒resorcinol (2/1)
• Formula: C32 H32 N6 O10
• Calculated formula: C32 H32 N6 O10
• SMILES: O(C(=O)c1ccccc1)CCn1c(ncc1N(=O)=O)C.O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.Oc1cc(O)ccc1
• 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: 26.3241 ± 0.0004 Å
• b: 7.1612 ± 0.0001 Å
• c: 33.8433 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6379.87 ± 0.16 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300.39 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes