Information card for entry 7157593

Structure parameters

• Formula: C15 H14 N2 O S2
• Calculated formula: C15 H14 N2 O S2
• SMILES: S(C(=CC(=C(C#N)C#N)c1ccc(OC)cc1)SC)C
• 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: 9.0969 ± 0.0008 Å
• b: 11.7978 ± 0.0008 Å
• c: 14.1107 ± 0.0011 Å
• α: 90°
• β: 97.79 ± 0.008°
• γ: 90°
• Cell volume: 1500.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.425
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No