Information card for entry 7158310

Structure parameters

• Formula: C36 H29 Cl N2 O5 S2
• Calculated formula: C36 H29 Cl N2 O5 S2
• SMILES: s1c2c(c3N(S(=O)(=O)c4ccc(cc4)C)C=C(C(=O)OCC)[C@@]4(c5c(N(C4=O)C)ccc(Cl)c5)[C@H](c4ccccc4)c13)cccc2.s1c2c(c3N(S(=O)(=O)c4ccc(cc4)C)C=C(C(=O)OCC)[C@]4(c5c(N(C4=O)C)ccc(Cl)c5)[C@@H](c4ccccc4)c13)cccc2
• 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: 9.0939 ± 0.0016 Å
• b: 30.322 ± 0.004 Å
• c: 11.9757 ± 0.0013 Å
• α: 90°
• β: 92.92 ± 0.013°
• γ: 90°
• Cell volume: 3298 ± 0.8 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: 0.1548
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No