Information card for entry 7158312

Structure parameters

• Formula: C36 H29 Cl N2 O7 S2
• Calculated formula: C36 H29 Cl N2 O7 S2
• SMILES: S1(=O)(=O)[C@]2(/C(=N/S(=O)(=O)c3ccc(cc3)C)c3c1cccc3)[C@@]1(C(=C[C@H]2c2ccccc2)C(=O)OCC)C(=O)N(c2c1cc(Cl)cc2)C.S1(=O)(=O)[C@@]2(/C(=N/S(=O)(=O)c3ccc(cc3)C)c3c1cccc3)[C@]1(C(=C[C@@H]2c2ccccc2)C(=O)OCC)C(=O)N(c2c1cc(Cl)cc2)C
• Title of publication: Catalyst-controlled switchable [4 + 1], [4 + 3] and [3 + 2] domino reactions of azadienes and MBH carbonates: diverse synthesis of benzothiophene fused derivatives.
• Authors of publication: Zeng, Wenlei; Yu, Aimin; Meng, Xiangtai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 40
• Pages of publication: 8783 - 8788
• a: 28.3232 ± 0.0011 Å
• b: 11.8905 ± 0.0003 Å
• c: 26.1613 ± 0.001 Å
• α: 90°
• β: 114.144 ± 0.004°
• γ: 90°
• Cell volume: 8039.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No