Information card for entry 1545583

Structure parameters

• Formula: C22 H17 Br O2 S
• Calculated formula: C22 H17 Br O2 S
• SMILES: Brc1c(S/C(=C\C(=O)c2ccccc2)c2ccc(OC)cc2)cccc1
• Title of publication: Synthesis of Substituted Benzo[b]thiophenes via Sequential One-Pot, Copper-Catalyzed Intermolecular C‒S Bond Formation and Palladium-Catalyzed Intramolecular Arene‒Alkene Coupling of Bis(het)aryl/alkyl-1,3-monothiodiketones and o-Bromoiodoarenes
• Authors of publication: Yugandar, Somaraju; Konda, Saidulu; Ila, Hiriyakkanavar
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 11.9012 ± 0.0005 Å
• b: 9.9211 ± 0.0003 Å
• c: 17.3067 ± 0.0006 Å
• α: 90°
• β: 107.562 ± 0.001°
• γ: 90°
• Cell volume: 1948.21 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No