Information card for entry 1554869

Structure parameters

• Formula: C28 H19 N O3 S2
• Calculated formula: C28 H19 N O3 S2
• SMILES: s1c2c(c(cc(OS(=O)(=O)c3ccc(cc3)C)c2cc1c1ccccc1)c1ccccc1)C#N
• Title of publication: Tandem Thien- and benzannulations of α-alkenoyl-α-alkynyl ketene dithioacetals with cyanoacetates: synthesis of functionalized benzo[b]thiophenes.
• Authors of publication: Ming, Wenbo; Liu, Xiaocui; Wang, Lianjie; Liu, Jun; Wang, Mang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1746 - 1749
• a: 10.443 ± 0.0011 Å
• b: 11.228 ± 0.0011 Å
• c: 11.795 ± 0.0011 Å
• α: 70.186 ± 0.002°
• β: 87.728 ± 0.002°
• γ: 65.484 ± 0.002°
• Cell volume: 1175.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No