Information card for entry 1544026

Structure parameters

• Formula: C22 H19 Br N2 O2 S
• Calculated formula: C22 H19 Br N2 O2 S
• SMILES: Brc1ccc(N(S(=O)(=O)C)C(/N=C/c2ccccc2)=C\c2ccccc2)cc1
• Title of publication: Synthesis of 2-Aza-1,3-butadienes through Gold-Catalyzed Intermolecular Ynamide Amination/C-H Functionalization.
• Authors of publication: Shu, Chao; Shen, Cang-Hai; Wang, Yong-Heng; Li, Long; Li, Tao; Lu, Xin; Ye, Long-Wu
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 11.662 ± 0.003 Å
• b: 7.774 ± 0.002 Å
• c: 12.367 ± 0.003 Å
• α: 90°
• β: 115.135 ± 0.004°
• γ: 90°
• Cell volume: 1015 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No