Information card for entry 2015762

Structure parameters

• Chemical name: ethyl 5-amino-1-(2,6-difluorophenyl)-1H-imidazole-4-carboxylate
• Formula: C12 H11 F2 N3 O2
• Calculated formula: C12 H11 F2 N3 O2
• SMILES: n1(c2c(F)cccc2F)cnc(C(=O)OCC)c1N
• Title of publication: Three ethyl 5-amino-1-aryl-1<i>H</i>-imidazole-4-carboxylates: hydrogen-bonded supramolecular structures in one, two and three dimensions
• Authors of publication: Costa, Marilia S.; Boechat, Nubia; Wardell, Solange M. S. V.; Ferreira, Vitor F.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o33 - o37
• a: 7.9045 ± 0.0004 Å
• b: 12.995 ± 0.0007 Å
• c: 11.7737 ± 0.0005 Å
• α: 90°
• β: 98.81 ± 0.004°
• γ: 90°
• Cell volume: 1195.11 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes