Information card for entry 2206703

Structure parameters

• Common name: Chlorometronidazole
• Chemical name: 1-(2-chloroethyl)-2-methyl-5-nitro-1H-imidazole
• Formula: C6 H8 Cl N3 O2
• Calculated formula: C6 H8 Cl N3 O2
• SMILES: ClCCn1c(N(=O)=O)cnc1C
• Title of publication: Chlorometronidazole
• Authors of publication: Pi, Wen-Xia; Yang, Yu-Min; Li, Huan-Qiu; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2880 - o2881
• a: 12.098 ± 0.014 Å
• b: 11.007 ± 0.013 Å
• c: 6.295 ± 0.007 Å
• α: 90°
• β: 97.886 ± 0.018°
• γ: 90°
• Cell volume: 830.3 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes