Information card for entry 7157994

Structure parameters

• Formula: C49 H37 Cl3 F9 N9 S3
• Calculated formula: C49 H37 Cl3 F9 N9 S3
• Title of publication: NIS-promoted three-component reaction of 3-oxo-3-arylpropanenitriles with arylsulfonyl hydrazides.
• Authors of publication: Wei, Yueting; Liu, Ping; Liu, Yali; He, Jing; Li, Xuezhen; Li, Shiwu; Zhao, Jixing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3932 - 3939
• a: 13.8799 ± 0.0008 Å
• b: 14.913 ± 0.0008 Å
• c: 14.9991 ± 0.0007 Å
• α: 106.397 ± 0.002°
• β: 108.593 ± 0.002°
• γ: 108.531 ± 0.002°
• Cell volume: 2523.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No