Information card for entry 2240169

Structure parameters

• Chemical name: 2-{[1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic acid
• Formula: C15 H15 N3 O6
• Calculated formula: C15 H15 N3 O6
• SMILES: OC(=O)c1ccccc1C(=O)OC(Cn1c(ncc1N(=O)=O)C)C
• Title of publication: Crystal structure of 2-{[1-(2-methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic acid
• Authors of publication: Shahid, Hafiz Abdullah; Jahangir, Sajid; Shah, Syed Adnan Ali; Zaki, Hamizah Mohd; Naz, Humera
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1237 - o1238
• a: 11.189 ± 0.003 Å
• b: 6.9489 ± 0.0017 Å
• c: 19.979 ± 0.005 Å
• α: 90°
• β: 98.056 ± 0.01°
• γ: 90°
• Cell volume: 1538.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes