Information card for entry 4029585

Structure parameters

• Formula: C16 H17 N3 O S
• Calculated formula: C16 H17 N3 O S
• SMILES: S(C(c1c(N)cnc(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: Hu, Jianglei; Zhang, Qian; Yuan, Hongjuan; Liu, Qun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 2442 - 2445
• a: 10.597 ± 0.002 Å
• b: 12.793 ± 0.003 Å
• c: 13.519 ± 0.003 Å
• α: 63.73 ± 0.03°
• β: 80.56 ± 0.03°
• γ: 77.57 ± 0.03°
• Cell volume: 1600 ± 0.7 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: 0.1559
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4023343
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No