Information card for entry 4038791

Structure parameters

• Formula: C39 H28 Br N O6 S
• Calculated formula: C39 H28 Br N O6 S
• Title of publication: Organocatalytic 1,4-Addition of Azadienes with 3-Homoacyl Coumarins toward Highly Enantioenriched Benzofuran Coumarin Skeletons.
• Authors of publication: Yan, Juzhang; Li, Xiaoping; Chen, Yuzhen; Li, Ying; Chen, Weiwen; Zhan, Ruoting; Huang, Huicai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12175 - 12186
• a: 23.9795 ± 0.0003 Å
• b: 23.9795 ± 0.0003 Å
• c: 13.6928 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7873.58 ± 0.18 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 99.98 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No