Information card for entry 7130235

Structure parameters

• Formula: C16 H15 N O2 S2
• Calculated formula: C16 H15 N O2 S2
• Title of publication: Rh(III)-catalysed C–H/C–H cross-coupling of S-aryl sulfoximines with thiophenes: facile access to [1]benzothieno[3,2-b][1]benzothiophene (BTBT) and benzothiazines
• Authors of publication: Yang, Chengyong; Liu, Zheng; Cheng, Rui; Du, Jiping; Ran, Chunhao; Wu, Di; Lan, Jingbo
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.9599 ± 0.0003 Å
• b: 11.6425 ± 0.0004 Å
• c: 15.6846 ± 0.0004 Å
• α: 90°
• β: 95.391 ± 0.001°
• γ: 90°
• Cell volume: 1447.11 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No