Information card for entry 2021567

Structure parameters

• Common name: Benzoylmetronidazole‒β-naphthol (1/1)
• Chemical name: 2-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)ethyl benzoate‒β-naphthol (1/1)
• Formula: C23 H21 N3 O5
• Calculated formula: C23 H21 N3 O5
• SMILES: O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.Oc1cc2c(cc1)cccc2
• 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: 8.5105 ± 0.0008 Å
• b: 22.387 ± 0.002 Å
• c: 11.7752 ± 0.0011 Å
• α: 90°
• β: 108.664 ± 0.004°
• γ: 90°
• Cell volume: 2125.5 ± 0.3 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: 0.0798
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes