Information card for entry 4518412

Structure parameters

• Formula: C52 H52 Br2 F2 N4 O8 S4
• Calculated formula: C52 H52 Br2 F2 N4 O8 S4
• Title of publication: Regio- and Stereoselective Synthesis of Diverse 3,4-Dihydro-2-quinolones through Catalytic Hydrative Cyclization of Imine- and Carbonyl-Ynamides with Water
• Authors of publication: Zhu, Bo-Han; Zhang, Ying-Qi; Xu, Hao-Jin; Li, Long; Deng, Guo-Cheng; Qian, Peng-Cheng; Deng, Chao; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 1706 - 1713
• a: 12.9016 ± 0.0004 Å
• b: 9.0322 ± 0.0002 Å
• c: 12.9338 ± 0.0003 Å
• α: 90°
• β: 105.257 ± 0.003°
• γ: 90°
• Cell volume: 1454.05 ± 0.07 ų
• Cell temperature: 105 ± 9 K
• Ambient diffraction temperature: 105 ± 9 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No