Information card for entry 7105060

Structure parameters

• Formula: C14 H14 O4 S
• Calculated formula: C14 H14 O4 S
• SMILES: c1cccc2c(c(C(=O)CC(CC(=O)O)C)sc12)O
• 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: 18.9046 ± 0.0009 Å
• b: 5.6296 ± 0.0003 Å
• c: 13.0661 ± 0.0008 Å
• α: 90°
• β: 103.761 ± 0.003°
• γ: 90°
• Cell volume: 1350.65 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No