Information card for entry 2021571

Structure parameters

• Common name: Benzoylmetronidazole‒salicylic acid (1/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒salicylic acid (1/1)
• Formula: C20 H19 N3 O7
• Calculated formula: C20 H19 N3 O7
• SMILES: O=N(=O)c1n(c(nc1)C)CCOC(=O)c1ccccc1.OC(=O)c1c(O)cccc1
• 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: 9.5055 ± 0.0006 Å
• b: 31.2239 ± 0.0019 Å
• c: 6.8578 ± 0.0004 Å
• α: 90°
• β: 102.628 ± 0.002°
• γ: 90°
• Cell volume: 1986.2 ± 0.2 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301.34 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: 0.0484
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes