Information card for entry 2231279

Structure parameters

• Chemical name: 2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile
• Formula: C18 H17 N5
• Calculated formula: C18 H17 N5
• SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)C)C#N)N1CCCC1
• Title of publication: 2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile
• Authors of publication: Inglebert, S. Antony; Kamalraja, Jayabal; Vasuki, Gnanasambandam; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1972
• a: 7.4005 ± 0.0005 Å
• b: 9.033 ± 0.0005 Å
• c: 12.0533 ± 0.0006 Å
• α: 87.876 ± 0.005°
• β: 80.575 ± 0.005°
• γ: 84.053 ± 0.005°
• Cell volume: 790.43 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes