Information card for entry 7153862

Structure parameters

• Formula: C31 H25 N O S
• Calculated formula: C31 H25 N O S
• SMILES: S(c1n(c2ccccc2)cc(c2ccc(cc2)C)c1C(=O)c1ccc(c2ccccc2)cc1)C
• Title of publication: In(OTf)3-catalysed one-pot versatile pyrrole synthesis through domino annulation of α-oxoketene-N,S-acetals with nitroolefins.
• Authors of publication: Srivastava, Abhijeet; Shukla, Gaurav; Nagaraju, Anugula; Verma, Girijesh Kumar; Raghuvanshi, Keshav; Jones, Raymond C. F.; Singh, Maya Shankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5484 - 5491
• a: 30.216 ± 0.002 Å
• b: 5.9581 ± 0.0004 Å
• c: 26.7531 ± 0.0016 Å
• α: 90°
• β: 92.479 ± 0.005°
• γ: 90°
• Cell volume: 4811.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No