Information card for entry 7120616

Structure parameters

• Formula: C20 H15 Cl O4 S
• Calculated formula: C20 H15 Cl O4 S
• SMILES: c1c(ccc2c1C1=C(C(C(=CCO1)C(=O)OC)c1ccccc1)S2=O)Cl
• 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: 26.342 ± 0.0019 Å
• b: 8.9941 ± 0.0007 Å
• c: 20.0725 ± 0.0013 Å
• α: 90°
• β: 130.74 ± 0.007°
• γ: 90°
• Cell volume: 3603.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No