Information card for entry 4515918

Structure parameters

• Formula: C23 H21 Cl S
• Calculated formula: C23 H21 Cl S
• SMILES: c1cc(ccc1[C@H]1C[C@@H](c2ccc(C)cc2)c2c(ccc(C)c2)S1)Cl.c1cc(ccc1[C@@H]1C[C@H](c2ccc(C)cc2)c2c(ccc(C)c2)S1)Cl
• Title of publication: Triflic-Acid-Catalyzed Tandem Allylic Substitution-Cyclization Reaction of Alcohols with Thiophenols-Facile Access to Polysubstituted Thiochromans.
• Authors of publication: Vu, Minh Duy; Foo, Ce Qing; Sadeer, Abdul; Shand, Sam S.; Li, Yongxin; Pullarkat, Sumod A.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 8945 - 8951
• a: 12.4697 ± 0.0015 Å
• b: 8.9131 ± 0.0011 Å
• c: 17.456 ± 0.002 Å
• α: 90°
• β: 103.685 ± 0.004°
• γ: 90°
• Cell volume: 1885 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No