Information card for entry 7120617

Structure parameters

• Formula: C16 H12 O S
• Calculated formula: C16 H12 O S
• SMILES: S1/C(C(=O)c2c1ccc(c2)C)=C\c1ccccc1
• Title of publication: NaH promoted [4+3] annulation of crotonate-derived sulfur ylides and thioaurones: synthesis of 2,5-dihydrobenzo[4,5] thieno[3,2-b]oxepine
• Authors of publication: Zhang, Youquan; Yu, aimin; jia, jiru; Ma, Shanshan; Li, Ke; Wei, Yin; Meng, Xiangtai
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.111 ± 0.002 Å
• b: 7.5844 ± 0.0017 Å
• c: 10.765 ± 0.003 Å
• α: 90°
• β: 104.27 ± 0.03°
• γ: 90°
• Cell volume: 641.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No