Information card for entry 2217546

Structure parameters

• Chemical name: 2-[1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-yloxycarbonyl]benzoic acid
• Formula: C15 H14 Cl N3 O6
• Calculated formula: C15 H14 Cl N3 O6
• SMILES: ClCC(OC(=O)c1ccccc1C(=O)O)Cn1c(ncc1N(=O)=O)C
• Title of publication: 2-[1-Chloro-3-(2-methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxycarbonyl]benzoic acid
• Authors of publication: Xiao Tao; Lin Yuan; Zhang, Xiao-Qing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o472 - o472
• a: 15.214 ± 0.003 Å
• b: 16.271 ± 0.003 Å
• c: 15.069 ± 0.003 Å
• α: 90°
• β: 113.86 ± 0.03°
• γ: 90°
• Cell volume: 3411.5 ± 1.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes