Information card for entry 1553573

Structure parameters

• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: c1(ccc(c2c1nccc2)SC#N)NC(=O)CCC
• Title of publication: Copper-catalyzed C5-selective thio/selenocyanation of 8-aminoquinolines
• Authors of publication: Chen, Jichao; Wang, Tianyu; Wang, Tong; Lin, Aijun; Yao, Hequan; Xu, Jinyi
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 130
• a: 7.68 ± 0.005 Å
• b: 8.494 ± 0.005 Å
• c: 11.449 ± 0.007 Å
• α: 85.96 ± 0.007°
• β: 77.314 ± 0.007°
• γ: 66.467 ± 0.007°
• Cell volume: 667.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No