Information card for entry 1513429

Structure parameters

• Formula: C24 H17 N S
• Calculated formula: C24 H17 N S
• SMILES: CSc1nc2ccccc2c2c1c1ccccc1c(c2)c1ccccc1
• 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: 9.953 ± 0.002 Å
• b: 18.073 ± 0.004 Å
• c: 18.081 ± 0.004 Å
• α: 116.66 ± 0.03°
• β: 100.49 ± 0.03°
• γ: 100.58 ± 0.03°
• Cell volume: 2724.7 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No