Information card for entry 4133953

Structure parameters

• Formula: C19.5 H19 Cl N2 O3 S2
• Calculated formula: C19.5 H19 Cl N2 O3 S2
• Title of publication: Stereochemical Elucidation of Natural Products from Residual Chemical Shift Anisotropies in a Liquid Crystalline Phase.
• Authors of publication: Li, Xiaolu; Chi, Lu-Ping; Navarro-Vázquez, Armando; Hwang, Songhwan; Schmieder, Peter; Li, Xiao-Ming; Li, Xin; Yang, Sui-Qun; Lei, Xinxiang; Wang, Bin-Gui; Sun, Han
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 23.3237 ± 0.0011 Å
• b: 6.7691 ± 0.0003 Å
• c: 13.9148 ± 0.0005 Å
• α: 90°
• β: 116.158 ± 0.004°
• γ: 90°
• Cell volume: 1971.87 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No