Information card for entry 2013058

Structure parameters

• Chemical name: 3-cyano-2-ethoxy-4,6-diphenylpyridine
• Formula: C20 H16 N2 O
• Calculated formula: C19.996 H16 N2 O
• SMILES: CCOc1nc(cc(c1C#N)c1ccccc1)c1ccccc1
• Title of publication: C—H···N and C—H···π interactions in 2-ethoxy-4,6-diphenylpyridine-3-carbonitrile
• Authors of publication: Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o697 - o699
• a: 8.5542 ± 0.001 Å
• b: 32.027 ± 0.003 Å
• c: 12.391 ± 0.0007 Å
• α: 90°
• β: 104.493 ± 0.003°
• γ: 90°
• Cell volume: 3286.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.099
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes