Information card for entry 2012605

Structure parameters

• Chemical name: Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetate
• Formula: C19 H17 N3 O4 S
• Calculated formula: C19 H17 N3 O4 S
• SMILES: S(CC(=O)OCC)c1nc([nH]c1c1ccccc1)c1cc(ccc1)N(=O)=O
• Title of publication: Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1<i>H</i>-imidazol-4-yl]sulfanyl}acetate: synthesis <i>via</i> a microwave-mediated combinatorial chemistry approach
• Authors of publication: Gallagher, John F.; Coleman, Clare M.; O'Shea, Donal F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o139 - o141
• a: 10.5606 ± 0.0013 Å
• b: 12.1254 ± 0.0009 Å
• c: 14.8196 ± 0.001 Å
• α: 90°
• β: 107.389 ± 0.006°
• γ: 90°
• Cell volume: 1810.9 ± 0.3 ų
• Cell temperature: 292 ± 1 K
• Ambient diffraction temperature: 292 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes