Information card for entry 7247127

Structure parameters

• Formula: C20 H19 N3 O7
• Calculated formula: C20 H19 N3 O7
• SMILES: O(C(=O)c1ccccc1)CCn1c(N(=O)=O)cnc1C.O=C(O)c1c(O)cccc1
• Title of publication: Polymorphism in cocrystals of metronidazole benzoate
• Authors of publication: Saraiva Costa, Wendell; Santiago de Oliveira, Yara; Ayala, Alejandro Pedro
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 33
• Pages of publication: 4716 - 4728
• a: 10.645 ± 0.003 Å
• b: 21.957 ± 0.008 Å
• c: 8.674 ± 0.003 Å
• α: 90°
• β: 91.131 ± 0.011°
• γ: 90°
• Cell volume: 2027 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295.85 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: 0.1677
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No