Information card for entry 2234373

Structure parameters

• Chemical name: 2-Amino-4-(4-chlorophenyl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile
• Formula: C17 H14 Cl N5
• Calculated formula: C16.999 H14 Cl N5
• SMILES: N#Cc1c(N)nc(c(c1c1ccc(cc1)Cl)C#N)N1CCCC1
• Title of publication: 2-Amino-4-(4-chlorophenyl)-6-(pyrrolidin-1-yl)pyridine-3,5-dicarbonitrile
• Authors of publication: Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Vasuki, Gnanasambandam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1000
• a: 7.318 ± 0.005 Å
• b: 9.06 ± 0.005 Å
• c: 12.011 ± 0.005 Å
• α: 87.196 ± 0.005°
• β: 80.477 ± 0.005°
• γ: 83.795 ± 0.005°
• Cell volume: 780.4 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes