Information card for entry 7248313

Structure parameters

• Formula: C48 H96 O16 S4
• Calculated formula: C48 H96 O16 S4
• Title of publication: Stereoelectronic interactions are too weak to explain the molecular conformation in solid state of <i>cis</i>-2-<i>tert</i>-butyl-5-(<i>tert</i>-butylsulfonyl)-1,3-dioxane.
• Authors of publication: Soto-Suárez, Fátima M; Rojo-Portillo, Tania; Huerta, Eduardo H.; Aguilera-Cruz, Alejandro; Tapia-Bárcenas, Alberto; Contreras-Cruz, David Atahualpa; Toscano, Rubén A; Quiróz-García, Beatriz; Rojas-Aguilar, Aaron; Cortés-Guzmán, Fernando; Bacsa, John; Ramírez-Gualito, Karla; Barquera-Lozada, José Enrique; Cuevas, Gabriel
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 10021 - 10028
• a: 22.8417 ± 0.0004 Å
• b: 5.94667 ± 0.00013 Å
• c: 10.39189 ± 0.00016 Å
• α: 90°
• β: 96.6449 ± 0.0016°
• γ: 90°
• Cell volume: 1402.07 ± 0.05 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0177
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No