Information card for entry 7158313

Structure parameters

• Formula: C36 H29 Cl N2 O5 S2
• Calculated formula: C36 H29 Cl N2 O5 S2
• SMILES: S(=O)(=O)(NC1=C2[C@]3(c4c(N(C3=O)C)ccc(Cl)c4)C(=C[C@@]2(Sc2c1cccc2)c1ccccc1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(NC1=C2[C@@]3(c4c(N(C3=O)C)ccc(Cl)c4)C(=C[C@]2(Sc2c1cccc2)c1ccccc1)C(=O)OCC)c1ccc(cc1)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: 21.0158 ± 0.0008 Å
• b: 10.2669 ± 0.0003 Å
• c: 18.2254 ± 0.0006 Å
• α: 90°
• β: 108.556 ± 0.004°
• γ: 90°
• Cell volume: 3728 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No