Information card for entry 7156174

Structure parameters

• Formula: C26 H25.12 O5 S
• Calculated formula: C26 H25.122 O5 S
• Title of publication: Phosphine-catalyzed [4 + 2] annulation of γ-benzyl allenoates: facile synthesis of benzothieno[3,2-b]pyran derivatives.
• Authors of publication: Ma, Shanshan; Yu, Aimin; Meng, Xiangtai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 2885 - 2892
• a: 20.187 ± 0.002 Å
• b: 12.8111 ± 0.0015 Å
• c: 19.386 ± 0.003 Å
• α: 90°
• β: 110.362 ± 0.013°
• γ: 90°
• Cell volume: 4700.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No