Information card for entry 4129967

Structure parameters

• Formula: C14 H9 N O2 S
• Calculated formula: C14 H9 N O2 S
• SMILES: c12ccccc1c(cs2)c1ccc(cc1)N(=O)=O
• Title of publication: Room-Temperature Direct β-Arylation of Thiophenes and Benzo[b]thiophenes and Kinetic Evidence for a Heck-type Pathway.
• Authors of publication: Colletto, Chiara; Islam, Saidul; Juliá-Hernández, Francisco; Larrosa, Igor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 5
• Pages of publication: 1677 - 1683
• a: 7.232 ± 0.0007 Å
• b: 10.7011 ± 0.001 Å
• c: 14.8484 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1149.12 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No