Information card for entry 7105058

Structure parameters

• Formula: C15 H12 O4 S
• Calculated formula: C15 H12 O4 S
• SMILES: c12ccccc1c1c(C(=O)C3(C(CC(=O)O3)(C)C)O1)s2
• Title of publication: As many as six tandem reactions in one step! Unprecedented formation of highly functionalized benzothiophenes.
• Authors of publication: Gopinath, Pushparathinam; Nilaya, Surapaneni; Debi, Tripathy Ranjan; Ramkumar, Venkatachalam; Muraleedharan, Kannoth Manheri
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 46
• Pages of publication: 7131 - 7133
• a: 8.8103 ± 0.0003 Å
• b: 7.9336 ± 0.0002 Å
• c: 38.3842 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2682.96 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No