Information card for entry 7158307

Structure parameters

• Formula: C36 H29 Cl N2 O5 S2
• Calculated formula: C36 H29 Cl N2 O5 S2
• SMILES: S(=O)(=O)(N1c2c3c(sc2[C@@H](c2ccccc2)[C@@H]1/C(=C1\C(=O)N(c2c1cc(Cl)cc2)C)C(=O)OCC)cccc3)c1ccc(cc1)C.S(=O)(=O)(N1c2c3c(sc2[C@H](c2ccccc2)[C@H]1/C(=C1\C(=O)N(c2c1cc(Cl)cc2)C)C(=O)OCC)cccc3)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: 8.4201 ± 0.0012 Å
• b: 11.3961 ± 0.0014 Å
• c: 33.642 ± 0.003 Å
• α: 90°
• β: 95.484 ± 0.01°
• γ: 90°
• Cell volume: 3213.4 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2175
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No