Information card for entry 7125457

Structure parameters

• Chemical name: ((5-(Methylthio)-2-phenylquinolin-3-yl)(thiophen-2-yl)methanone
• Formula: C21 H15 N O2 S
• Calculated formula: C21 H15 N O2 S
• Title of publication: Transition metal-free one-pot double C-H functionalization of quinolines with disubstituted electron-deficient acetylenes.
• Authors of publication: Trofimov, B. A.; Belyaeva, K. V.; Nikitina, L. P.; Mal'kina, A. G.; Afonin, A. V.; Ushakov, I. A.; Vashchenko, A. V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 46
• Pages of publication: 5863 - 5866
• a: 10.0386 ± 0.0007 Å
• b: 16.6863 ± 0.0011 Å
• c: 10.3764 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1738.1 ± 0.2 ų
• Cell temperature: 297.15 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No