Information card for entry 2006657

Structure parameters

• Chemical name: n-butyl alpha-cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: CCCCOC(=O)/C(=C/c1ccc(cc1)/C=C/c1ccncc1)C#N
• Title of publication: <i>n</i>-Butyl α-Cyano-4-[2-(4-pyridyl)ethenyl]cinnamate
• Authors of publication: Ohhara, Takashi; Hidehiro Uekusa; Yuji Ohashi; Shigehito Kondo; Masaki Hasegawa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1692 - 1694
• a: 9.072 ± 0.002 Å
• b: 26.855 ± 0.008 Å
• c: 8.135 ± 0.002 Å
• α: 97.419 ± 0.006°
• β: 110.8 ± 0.02°
• γ: 83.564 ± 0.013°
• Cell volume: 1832.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.1133
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.111
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No