Information card for entry 7129612

Structure parameters

• Common name: (S)-oxTN-Br
• Chemical name: (S)-2-bromo-4,5,6,7,8,9-hexahydrothieno[2,3-b]thionine S-oxide
• Formula: C10 H13 Br O S2
• Calculated formula: C10 H13 Br O S2
• SMILES: Brc1sc2S(=O)CCCCCCc2c1
• 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: 7.6628 ± 0.0002 Å
• b: 9.6181 ± 0.0002 Å
• c: 15.2176 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1121.56 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No