Information card for entry 7118105

Structure parameters

• Formula: C22 H20 Br2 N2 S2
• Calculated formula: C22 H20 Br2 N2 S2
• SMILES: c12cc(ccc1[C@H]1C(SCC)=N[C@@H]2[C@@H]2c3c(cc(cc3)Br)[C@H]1N=C2SCC)Br
• Title of publication: Cyclization of sulfide, ether or tertiary amine-tethered N-sulfonyl-1,2,3-triazoles: a facile synthetic protocol for 3-substituted isoquinolines or dihydroisoquinolines
• Authors of publication: Yu Jiang; Run Sun; Qiang Wang; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16968
• a: 21.883 ± 0.003 Å
• b: 5.8646 ± 0.0008 Å
• c: 17.6 ± 0.002 Å
• α: 90°
• β: 109.12 ± 0.003°
• γ: 90°
• Cell volume: 2134.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No