Information card for entry 7157594

Structure parameters

• Formula: C20 H14 Br N3 O2 S
• Calculated formula: C20 H14 Br N3 O2 S
• SMILES: Brc1ccc(c2c(C#N)c(c(c(SC)c2)c2ccc(N(=O)=O)cc2)N)cc1
• Title of publication: A [5 + 1] annulation strategy for the synthesis of multifunctional biaryls and p-teraryls from 1,6-Michael acceptor ketene dithioacetals.
• Authors of publication: Shally, ?; Althagafi, Ismail; Shaw, Ranjay; Elagamy, Amr; Kumar, Abhinav; Pratap, Ramendra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 32
• Pages of publication: 6407 - 6417
• a: 8.4509 ± 0.0008 Å
• b: 10.7362 ± 0.0009 Å
• c: 11.5735 ± 0.0009 Å
• α: 108.414 ± 0.007°
• β: 104.992 ± 0.007°
• γ: 100.036 ± 0.007°
• Cell volume: 924.09 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1028
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.2086
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No