Information card for entry 7152264

Structure parameters

• Formula: C12 H12 O2 S
• Calculated formula: C12 H12 O2 S
• SMILES: c1(=O)c2ccccc2c(c(CC)o1)SC
• Title of publication: Stereoselective synthesis of hydroxy stilbenoids and styrenes by atom-efficient olefination with thiophthalides.
• Authors of publication: Mitra, Prithiba; Shome, Brateen; Ranjan De, Saroj; Sarkar, Anindya; Mal, Dipakranjan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 2742 - 2752
• a: 7.2317 ± 0.0019 Å
• b: 8.138 ± 0.002 Å
• c: 9.5 ± 0.003 Å
• α: 108.982 ± 0.004°
• β: 90.709 ± 0.004°
• γ: 90.925 ± 0.005°
• Cell volume: 528.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No