Information card for entry 2015760

Structure parameters

• Chemical name: ethyl 5-amino-1-(4-cyanophenyl)-1H-imidazole-4-carboxylate
• Formula: C13 H12 N4 O2
• Calculated formula: C13 H12 N4 O2
• SMILES: O=C(OCC)c1ncn(c1N)c1ccc(cc1)C#N
• 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: 6.3212 ± 0.0005 Å
• b: 9.4121 ± 0.0011 Å
• c: 10.2496 ± 0.0012 Å
• α: 90.311 ± 0.005°
• β: 94.183 ± 0.007°
• γ: 92.946 ± 0.007°
• Cell volume: 607.35 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes