Information card for entry 7105059

Structure parameters

• Formula: C15 H16 O4 S
• Calculated formula: C15 H16 O4 S
• SMILES: c12ccccc1c(c(C(=O)CC(CC(=O)O)(C)C)s2)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: 20.0834 ± 0.001 Å
• b: 5.9233 ± 0.0003 Å
• c: 12.554 ± 0.0006 Å
• α: 90°
• β: 102.986 ± 0.002°
• γ: 90°
• Cell volume: 1455.23 ± 0.12 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: 0.0498
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No