Information card for entry 7120619

Structure parameters

• Formula: C20 H15 Cl O5 S
• Calculated formula: C20 H15 Cl O5 S
• SMILES: S1(=O)(=O)C2=C(OCC=C(C(=O)OC)C2c2ccccc2)c2cc(Cl)ccc12
• 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: 9.7083 ± 0.0011 Å
• b: 13.4391 ± 0.0012 Å
• c: 14.4317 ± 0.0014 Å
• α: 90°
• β: 98.335 ± 0.01°
• γ: 90°
• Cell volume: 1863 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.3213
• Weighted residual factors for all reflections included in the refinement: 0.3277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No