Information card for entry 7230942

Structure parameters

• Chemical name: (3S,10aS)-1-((4-bromophenyl)sulfonyl)-7-methyl-3,4-diphenyl-9-tosyl-3,9,10,10a-tetrahydropyrrolo[2,3-b]carbazol-2(1H)-one
• Formula: C42 H36 Br Cl2 N2 O5.5 S2
• Calculated formula: C40 H31 Br N2 O5 S2
• 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: 10.1352 ± 0.0005 Å
• b: 13.2429 ± 0.0007 Å
• c: 16.5954 ± 0.0008 Å
• α: 110.962 ± 0.005°
• β: 96.295 ± 0.004°
• γ: 91.276 ± 0.004°
• Cell volume: 2062.93 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2899
• Residual factor for significantly intense reflections: 0.1978
• Weighted residual factors for significantly intense reflections: 0.4901
• Weighted residual factors for all reflections included in the refinement: 0.5161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No