Information card for entry 7120618

Structure parameters

• Formula: C20 H15 Br O3 S
• Calculated formula: C20 H15 Br O3 S
• SMILES: Brc1ccc2sc3c(OCC=C([C@H]3c3ccccc3)C(=O)OC)c2c1
• 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: 8.811 ± 0.004 Å
• b: 7.488 ± 0.004 Å
• c: 13.687 ± 0.007 Å
• α: 90°
• β: 107.942 ± 0.012°
• γ: 90°
• Cell volume: 859.1 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No