Information card for entry 4028339

Structure parameters

• Chemical name: (3aS*,4R*,7aS*)-4-(naphthalen-1-yl)hexahydro-2H-thieno[3,2-c]thiopyran
• Formula: C17 H18 S2
• Calculated formula: C17 H18 S2
• SMILES: c1(c2ccccc2ccc1)[C@H]1[C@@H]2[C@H](CCS1)SCC2.c1(c2ccccc2ccc1)[C@@H]1[C@H]2[C@@H](CCS1)SCC2
• Title of publication: Thia-Prins Bicyclization Approach for the Stereoselective Synthesis of Dithia- and Azathia-Bicycles
• Authors of publication: B. V. Subba Reddy; A. Venkateswarlu; Prashant Borkar; J. S. Yadav; M. Kanakaraju; A. C. Kunwar; B. Sridhar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6303 - 6308
• a: 20.8483 ± 0.0016 Å
• b: 10.69 ± 0.0008 Å
• c: 13.6039 ± 0.0011 Å
• α: 90°
• β: 107.394 ± 0.001°
• γ: 90°
• Cell volume: 2893.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No