Information card for entry 1513431

Structure parameters

• Formula: C23 H20 N O S
• Calculated formula: C23 H20 N O S
• SMILES: S(c1nc2c(c(c1c1ccccc1)c1ccccc1)cc(OC)cc2)C
• Title of publication: Alkyltriflate-Triggered Annulation of Arylisothiocyanates and Alkynes Leading to Multiply Substituted Quinolines through Domino Electrophilic Activation.
• Authors of publication: Zhao, Peng; Yan, Xiaoyu; Yin, Hang; Xi, Chanjuan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1120 - 1123
• a: 22.58 ± 0.005 Å
• b: 11.871 ± 0.002 Å
• c: 16.728 ± 0.003 Å
• α: 90°
• β: 124.64 ± 0.03°
• γ: 90°
• Cell volume: 3689.1 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No