Information card for entry 4024666

Structure parameters

• Formula: C18 H16 Br N O2 S
• Calculated formula: C18 H16 Br N O2 S
• SMILES: Brc1c(C(=C(/SC)c2ccccc2)/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: 6.86 ± 0.005 Å
• b: 7.634 ± 0.005 Å
• c: 16.845 ± 0.005 Å
• α: 81.178 ± 0.005°
• β: 86.386 ± 0.005°
• γ: 79.835 ± 0.005°
• Cell volume: 857.5 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No