Information card for entry 7127015

Structure parameters

• Formula: C14 H10 O2 S2
• Calculated formula: C14 H10 O2 S2
• SMILES: c1ccc(C(=O)c2cc3c(ccc(c3)OC)s2)s1
• Title of publication: Copper-catalyzed double C-S bond formation for the synthesis of 2-acyldihydrobenzo[<i>b</i>]thiophenes and 2-acylbenzo[<i>b</i>]thiophenes.
• Authors of publication: Sangeetha, Subramani; Sekar, Govindasamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 74
• Pages of publication: 10906 - 10909
• a: 13.9604 ± 0.0009 Å
• b: 5.9708 ± 0.0003 Å
• c: 16.2069 ± 0.0009 Å
• α: 90°
• β: 113.622 ± 0.0018°
• γ: 90°
• Cell volume: 1237.73 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No