Information card for entry 1513430

Structure parameters

• Formula: C16 H12 Br N S
• Calculated formula: C16 H12 Br N S
• SMILES: Brc1c(SC)nc2c(cccc2)c1c1ccccc1
• 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: 11.406 ± 0.002 Å
• b: 6.9954 ± 0.0014 Å
• c: 16.879 ± 0.003 Å
• α: 90°
• β: 91.93 ± 0.03°
• γ: 90°
• Cell volume: 1346 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No