Information card for entry 4024667

Structure parameters

• Formula: C17 H13 Br F N O S
• Calculated formula: C17 H13 Br F N O S
• SMILES: S(\C(=C(/C#N)c1c(cc(F)cc1)Br)c1ccc(OC)cc1)C
• 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: 9.924 ± 0.005 Å
• b: 17.654 ± 0.005 Å
• c: 9.34 ± 0.005 Å
• α: 90 ± 0.005°
• β: 107.787 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1558.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No