Information card for entry 4027016

Structure parameters

• Formula: C21 H24 S
• Calculated formula: C21 H23.3333 S
• SMILES: S1[C@H]2Cc3c(C([C@@H]2CC[C@H]1c1ccccc1)(C)C)cccc3.S1[C@@H]2Cc3c(C([C@H]2CC[C@@H]1c1ccccc1)(C)C)cccc3
• Title of publication: Diastereoselective Synthesis of Substituted Tetrahydrothiopyrans via (3,5)-Thionium-Ene Cyclization Reaction
• Authors of publication: Somasekhar Bondalapati; Paramartha Gogoi; Kiran Indukuri; Anil K. Saikia
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2508 - 2512
• a: 9.953 ± 0.003 Å
• b: 22.576 ± 0.005 Å
• c: 23.586 ± 0.006 Å
• α: 90°
• β: 97.836 ± 0.018°
• γ: 90°
• Cell volume: 5250 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No