Information card for entry 7129611

Structure parameters

• Common name: dioxTN-Br
• Formula: C10 H13 Br O2 S2
• Calculated formula: C10 H13 Br O2 S2
• Title of publication: Late-Stage Modification of π-Electron Systems Based on Asymmetric Oxidation of a Medium-Sized Sulfur-Containing Ring
• Authors of publication: Hayakawa, Masahiro; Horike, Satoshi; Hijikata, Yuh; Yasui, Kosuke; Yamaguchi, Shigehiro; Fukazawa, Aiko
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.7355 ± 0.0003 Å
• b: 9.6941 ± 0.0002 Å
• c: 8.6079 ± 0.0003 Å
• α: 90°
• β: 114.813 ± 0.004°
• γ: 90°
• Cell volume: 585.9 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No