Information card for entry 2236438

Structure parameters

• Chemical name: 6-(4-Aminophenyl)-4-(4-ethoxyphenyl)-2-methoxynicotinonitrile
• Formula: C21 H19 N3 O2
• Calculated formula: C21 H19 N3 O2
• SMILES: O(c1ccc(c2cc(nc(OC)c2C#N)c2ccc(N)cc2)cc1)CC
• Title of publication: 6-(4-Aminophenyl)-4-(4-ethoxyphenyl)-2-methoxynicotinonitrile
• Authors of publication: Suwunwong, Thitipone; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2812 - o2813
• a: 5.3924 ± 0.0002 Å
• b: 16.5111 ± 0.0005 Å
• c: 20.1415 ± 0.0006 Å
• α: 90°
• β: 91.315 ± 0.002°
• γ: 90°
• Cell volume: 1792.82 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes