Information card for entry 2216096

Structure parameters

• Chemical name: Ornidazole hemihydrate
• Formula: C7 H11 Cl N3 O3.5
• Calculated formula: C7 H11 Cl N3 O3.5
• SMILES: ClCC(O)Cn1c(N(=O)=O)cnc1C.O
• Title of publication: Ornidazole hemihydrate
• Authors of publication: Deng, Liping; Wang, Wei; Lv, Jianguo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4204 - o4204
• a: 23.202 ± 0.008 Å
• b: 8.289 ± 0.002 Å
• c: 22.27 ± 0.007 Å
• α: 90°
• β: 103.996 ± 0.014°
• γ: 90°
• Cell volume: 4156 ± 2 ų
• Cell temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes