Information card for entry 7056674

Structure parameters

• Formula: C15 H17 Cl O S2
• Calculated formula: C15 H17 Cl O S2
• SMILES: CSC1=C(CCC(C)(C)S1)C(=O)c1ccc(cc1)Cl
• Title of publication: Synthesis of polysubstituted 3,4-dihydro-2H-thiopyrans by regioselective annulation of 3,3-disubstituted allylic alcohols with a β-oxodithioester
• Authors of publication: Kurva, Srinivas; Sriramoju, Vinodkumar; Madabhushi, Sridhar; Nanubolu, Jagadeesh Babu
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 5.835 ± 0.0004 Å
• b: 8.6412 ± 0.0006 Å
• c: 15.4578 ± 0.001 Å
• α: 85.662 ± 0.001°
• β: 83.585 ± 0.001°
• γ: 86.652 ± 0.001°
• Cell volume: 771.32 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No