Information card for entry 4128090

Structure parameters

• Formula: C14 H13 Br N2 O2 S
• Calculated formula: C14 H13 Br N2 O2 S
• SMILES: Brc1ccc(C(NS(=O)(=O)c2ccc(cc2)C)=N)cc1
• Title of publication: Direct Transformation of Terminal Alkynes into Amidines by a Silver-Catalyzed Four-Component Reaction.
• Authors of publication: Liu, Binbin; Ning, Yongquan; Virelli, Matteo; Zanoni, Giuseppe; Anderson, Edward A.; Bi, Xihe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1593 - 1598
• a: 11.1833 ± 0.0011 Å
• b: 12.89 ± 0.0009 Å
• c: 10.9328 ± 0.0013 Å
• α: 90°
• β: 117.046 ± 0.013°
• γ: 90°
• Cell volume: 1403.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No