Information card for entry 2108511

Structure parameters

• Chemical name: Metronidazole
• Formula: C6 H9 N3 O3
• Calculated formula: C6 H9 N3 O3
• SMILES: n1(c(ncc1N(=O)=O)C)CCO
• Title of publication: Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole
• Authors of publication: Kalaiarasi, Chinnasamy; Christy, George; Gonnade, Rajesh G.; Hathwar, Venkatesha R.; Kumaradhas, Poomani
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 6.8785 ± 0.0001 Å
• b: 8.6396 ± 0.0001 Å
• c: 12.8573 ± 0.0002 Å
• α: 90°
• β: 94.351 ± 0.001°
• γ: 90°
• Cell volume: 761.875 ± 0.018 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0371
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes