Information card for entry 1556054

Structure parameters

• Formula: C19 H18 N2 O2 S
• Calculated formula: C19 H18 N2 O2 S
• SMILES: O=S(=O)(C1=Cc2ccccc2N2C1=NCCC2)c1ccc(cc1)C
• Title of publication: Ruthenium-Catalyzed Synthesis of Fused Tricyclic 1H-2,3-Dihydropyrimido[1,2-a]quinolines in One Step.
• Authors of publication: Wang, Xingyong; Liu, Chulong; Zeng, Xiaobao; Wang, Xuesong; Wang, Xinyan; Hu, Yuefei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3378 - 3381
• a: 7.8427 ± 0.0008 Å
• b: 22.614 ± 0.002 Å
• c: 18.528 ± 0.002 Å
• α: 90°
• β: 93.229 ± 0.002°
• γ: 90°
• Cell volume: 3280.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No