Information card for entry 4038797

Structure parameters

• Chemical name: 2-(but-3-en-2-yl)-1,3-dithiane-2-carboxylic acid
• Formula: C9 H14 O2 S2
• Calculated formula: C9 H14 O2 S2
• Title of publication: Enantioselective α-Functionalization of 1,3-Dithianes by Iridium-Catalyzed Allylic Substitution.
• Authors of publication: Wang, Panpan; Jiang, Qian; Zhao, Ruibo; Xie, Xingang; Tang, Shouchu; Wang, Xiaolei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12456 - 12467
• a: 11.774 ± 0.003 Å
• b: 6.7993 ± 0.0016 Å
• c: 13.767 ± 0.003 Å
• α: 90°
• β: 101.189 ± 0.004°
• γ: 90°
• Cell volume: 1081.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No