Information card for entry 7226301

Structure parameters

• Formula: C49 H43 Br2 N2 O14
• Calculated formula: C49 H36 Br2 N2 O14
• Title of publication: Organocatalytic Tandem Enantioselective Michael-Cyclization of Isatin-Derived β, γ-Unsaturated α-Ketoesters with 3-Hydroxy-4H-Chromen-4-One or 2-Hydroxy-1,4-Naphthoquinone Derivatives
• Authors of publication: Yin, Shao-Jie; Zhang, Shao-Yun; Zhang, Jun-Qi; Sun, Bing-Bing; Fan, Wei-Tai; Wu, Bing; Wang, Xingwang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.7894 ± 0.0008 Å
• b: 17.4413 ± 0.0012 Å
• c: 10.9644 ± 0.0007 Å
• α: 90°
• β: 96.421 ± 0.006°
• γ: 90°
• Cell volume: 2430.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No