Information card for entry 7158308

Structure parameters

• Formula: C36 H30 Cl N2 O5 S2
• Calculated formula: C36 H29 Cl N2 O5 S2
• 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: 10.3934 ± 0.0001 Å
• b: 18.0084 ± 0.0003 Å
• c: 17.5835 ± 0.0003 Å
• α: 90°
• β: 97.424 ± 0.001°
• γ: 90°
• Cell volume: 3263.49 ± 0.08 ų
• Cell temperature: 179.98 ± 0.1 K
• Ambient diffraction temperature: 179.98 ± 0.1 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: 0.0559
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No