Information card for entry 2201405

Structure parameters

• Chemical name: 6-(4-Methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-yl)nicotinonitrile
• Formula: C23 H21 N3 O
• Calculated formula: C23 H21 N3 O
• SMILES: n1c(N2CCCC2)c(c(cc1c1ccc(OC)cc1)c1ccccc1)C#N
• Title of publication: 6-(4-Methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-yl)nicotinonitrile
• Authors of publication: S. Thinagar; D. Velmurugan; S. Shanmuga Sundara Raj; Hoong-Kun Fun; V. Raghukumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1261 - o1263
• a: 7.9336 ± 0.0005 Å
• b: 10.3841 ± 0.0006 Å
• c: 12.4407 ± 0.0007 Å
• α: 105.158 ± 0.001°
• β: 104.077 ± 0.001°
• γ: 100.4 ± 0.001°
• Cell volume: 926.35 ± 0.1 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: 0.1009
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes