Information card for entry 4024668

Structure parameters

• Formula: C16 H14 Br N O2 S2
• Calculated formula: C16 H14 Br N O2 S2
• SMILES: Brc1c(C(=C(/SC)c2sccc2)/C#N)cc(OC)c(OC)c1
• Title of publication: Novel Route to 2,3-Substituted Benzo[b]thiophenes via Intramolecular Radical Cyclization
• Authors of publication: Prabal P. Singh; A. K. Yadav; H. Ila; H. Junjappa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5496 - 5501
• a: 6.504 ± 0.005 Å
• b: 7.636 ± 0.005 Å
• c: 17.029 ± 0.005 Å
• α: 85.25 ± 0.005°
• β: 82.417 ± 0.005°
• γ: 83.121 ± 0.005°
• Cell volume: 830.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No