Information card for entry 7224189

Structure parameters

• Chemical name: (Z)-3-(4-fluorobenzylidene)benzo[c]thiophene-1(3H)-thione
• Formula: C16 H12 O S2
• Calculated formula: C16 H12 O S2
• SMILES: S1C(c2ccc(OC)cc2)=Cc2c(C1=S)cccc2
• Title of publication: A new microwave-assisted thionation-heterocyclization process leading to benzo[c]thiophene-1(3H)-thione and 1H-isothiochromene-1-thione derivatives
• Authors of publication: Giofrè, Salvatore V.; Romeo, Roberto; Mancuso, Raffaella; Cicero, Nicola; Corriero, Nicola; Chiacchio, Ugo; Romeo, Giovanni; Gabriele, Bartolo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 3.9659 ± 0.0005 Å
• b: 16.3382 ± 0.0004 Å
• c: 20.518 ± 0.005 Å
• α: 90°
• β: 91.92 ± 0.016°
• γ: 90°
• Cell volume: 1328.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1313
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No