Information card for entry 7125302

Structure parameters

• Formula: C16 H12 N2 O2 S
• Calculated formula: C16 H12 N2 O2 S
• Title of publication: CuI-Catalyzed intramolecular aminocyanation of terminal alkynes in N-(2-ethynylphenyl)-N-sulfonylcyanamides via Cu-vinylidene intermediates.
• Authors of publication: Liao, Zhen-Yuan; Liao, Pen-Yuan; Chien, Tun-Cheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 100
• Pages of publication: 14404 - 14407
• a: 9.0829 ± 0.0015 Å
• b: 10.2351 ± 0.0014 Å
• c: 15.664 ± 0.002 Å
• α: 90°
• β: 97.384 ± 0.01°
• γ: 90°
• Cell volume: 1444.1 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No