Information card for entry 7240708

Structure parameters

• Formula: C27 H26 I O3.5 S
• Calculated formula: C27 H26 I O3.5 S
• Title of publication: Electrocatalytic three-component annulation-halosulfonylation of 1,6-enynes toward 1-indanones using sodium halides as both halogen sources and electrolytes
• Authors of publication: Zhang, Tian-Shu; Hao, Wen-Juan; Wang, Rong; Wang, Shi-Chao; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 4259 - 4269
• a: 9.783 ± 0.0009 Å
• b: 12.3051 ± 0.0011 Å
• c: 12.3219 ± 0.0012 Å
• α: 62.429 ± 0.001°
• β: 66.999 ± 0.002°
• γ: 79.648 ± 0.003°
• Cell volume: 1210.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No