Information card for entry 4023782

Structure parameters

• Formula: C16 H17 N3 O S
• Calculated formula: C16 H17 N3 O S
• SMILES: S(C(c1c(N)ncc(c1)C#N)c1ccc(OC)cc1)CC
• Title of publication: Temperature-Controlled Synthesis of Substituted Pyridine Derivatives via the [5C + 1N] Annulation of 1,1-Bisalkylthio-1,4-pentanedienes and Ammonium Acetate
• Authors of publication: Jianglei Hu; Qian Zhang; Hongjuan Yuan; Qun Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8132 - 8132
• a: 10.597 ± 0.002 Å
• b: 12.793 ± 0.003 Å
• c: 13.519 ± 0.003 Å
• α: 63.73 ± 0.03°
• β: 80.57 ± 0.03°
• γ: 77.57 ± 0.03°
• Cell volume: 1600 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No