Information card for entry 2229479

Structure parameters

• Chemical name: (<i>E</i>)-Ethyl 2-cyano-3-[4-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)phenyl]acrylate dihydrate
• Formula: C27 H25 N3 O4
• Calculated formula: C27 H25 N3 O4
• SMILES: [nH]1c(nc(c2ccccc2)c1c1ccccc1)c1ccc(cc1)/C=C(\C#N)C(=O)OCC.O.O
• Title of publication: (<i>E</i>)-Ethyl 2-cyano-3-[4-(4,5-diphenyl-1<i>H</i>-imidazol-2-yl)phenyl]acrylate dihydrate
• Authors of publication: Liao, Wei-Xing; Peng, Yi-Wen; Yu, Li; Ning, Xiao-Qing; Zeng, He-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o707
• a: 8.4976 ± 0.0016 Å
• b: 9.0263 ± 0.0017 Å
• c: 16.421 ± 0.003 Å
• α: 83.536 ± 0.002°
• β: 79.821 ± 0.002°
• γ: 71.089 ± 0.002°
• Cell volume: 1170.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes