Information card for entry 7224188

Structure parameters

• Chemical name: (Z)-3-benzylidenebenzo[c]thiophene-1(3H)-thione
• Formula: C15 H10 S2
• Calculated formula: C15 H10 S2
• SMILES: S1C(=C\c2ccccc2)/c2c(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: 5.7002 ± 0.0004 Å
• b: 13.2911 ± 0.0016 Å
• c: 16.316 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1236.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No