Information card for entry 1553485

Structure parameters

• Formula: C20 H13 F S
• Calculated formula: C20 H13 F S
• SMILES: s1c2c(c(c3ccccc3)c1c1ccccc1)ccc(F)c2
• Title of publication: Silver-mediated oxidative annulation of N-arylthio succinimides with alkynes: direct access to benzo[b]thiophenes
• Authors of publication: Ramesh, E.; Shankar, Majji; Dana, Suman; Sahoo, Akhila K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1126
• a: 6.0606 ± 0.0006 Å
• b: 13.4845 ± 0.0014 Å
• c: 18.39 ± 0.002 Å
• α: 90°
• β: 91.36 ± 0.004°
• γ: 90°
• Cell volume: 1502.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No