Information card for entry 1557318

Structure parameters

• Common name: 2-Amino-3-cyano-5-(3,3-dicyanopropyl)-6-cyclopropyl-4-ethylpyridine
• Formula: C16 H17 N5
• Calculated formula: C16 N5
• SMILES: n1c(N)c(c(c(c1C1CC1)CCC(C#N)C#N)CC)C#N
• Title of publication: Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents. Formation of Highly Substituted Pyridines
• Authors of publication: Kolsaker, Per; Songe, Pal; Romming, Christian
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1997
• Journal volume: 51
• Pages of publication: 1104 - 1111
• a: 8.118 ± 0.001 Å
• b: 9.89 ± 0.002 Å
• c: 10.266 ± 0.002 Å
• α: 98.31 ± 0.01°
• β: 99.77 ± 0.01°
• γ: 109.24 ± 0.02°
• Cell volume: 748.9 ± 0.3 ų
• Ambient diffraction temperature: 138 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 significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No