Information card for entry 7120925

Structure parameters

• Formula: C31 H25 Br0.5 Cl0.5 O3 S Se
• Calculated formula: C31 H25 Br0.5 Cl0.5 O3 S Se
• Title of publication: Stereoselective synthesis of sulfonated 1-indenones via radical-triggered multi-component cyclization of β-alkynyl propenones.
• Authors of publication: Shen, Zheng-Jia; Wu, Ya-Nan; He, Chun-Lan; He, Long; Hao, Wen-Juan; Wang, Ai-Fang; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 445 - 448
• a: 9.9091 ± 0.0009 Å
• b: 12.336 ± 0.0011 Å
• c: 13.1036 ± 0.0012 Å
• α: 108.864 ± 0.002°
• β: 96.264 ± 0.001°
• γ: 113.226 ± 0.003°
• Cell volume: 1340.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0677
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No