Information card for entry 2204980

Structure parameters

• Chemical name: 4'-{[2-(But-2-enyl)-4-chloro-5-formyl-1H-imidazol-1-yl]methyl}biphenyl- 2-carbonitrile
• Formula: C22 H18 Cl N3 O
• Calculated formula: C22 H18 Cl N3 O
• SMILES: Clc1nc(n(c1C=O)Cc1ccc(cc1)c1c(cccc1)C#N)C/C=C/C
• Title of publication: 4'-{[2-(But-2-enyl)-4-chloro-5-formyl-1<i>H</i>-imidazol-1-yl]methyl}biphenyl-2-carbonitrile
• Authors of publication: Malathy Sony, S. M.; Charles, P.; Ponnuswamy, M. N.; Yathirajan, H. S.; Nethaji, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o25 - o26
• a: 9.08 ± 0.006 Å
• b: 22.782 ± 0.015 Å
• c: 10.055 ± 0.007 Å
• α: 90°
• β: 109.476 ± 0.01°
• γ: 90°
• Cell volume: 1961 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0817
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes