Information card for entry 4024670

Structure parameters

• Formula: C20 H17 Br N2 O S
• Calculated formula: C20 H17 Br N2 O S
• SMILES: Brc1c(C(=C(/SC)c2c3c(n(c2)C)cccc3)/C#N)cc(OC)cc1
• 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: 8.511 ± 0.005 Å
• b: 9.428 ± 0.005 Å
• c: 12.324 ± 0.005 Å
• α: 78.575 ± 0.005°
• β: 82.908 ± 0.005°
• γ: 71.145 ± 0.005°
• Cell volume: 915.4 ± 0.8 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: 0.1007
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No