Information card for entry 7230943

Structure parameters

• Chemical name: (3R,3aS,4R,9aS)-1-(methylsulfonyl)-3,4-diphenyl-3a,4,9,9a-tetrahydro-1H-benzo[f]indol-2(3H)-one
• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 S
• Title of publication: Transition-metal-free oxidative cyclization of N-propargyl ynamides: stereospecific construction of linear polycyclic N-heterocycles
• Authors of publication: Wang, Cai-Ming; Qi, Lin-Jun; Sun, Qing; Zhou, Bo; Zhang, Zhi-Xin; Shi, Zai-Fa; Lin, Shui-Chao; Lu, Xin; Gong, Lei; Ye, Long-Wu
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 14
• Pages of publication: 3271
• a: 18.5095 ± 0.0015 Å
• b: 10.9007 ± 0.0008 Å
• c: 10.3745 ± 0.0008 Å
• α: 90°
• β: 103.857 ± 0.008°
• γ: 90°
• Cell volume: 2032.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0881
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No