Information card for entry 4027015

Structure parameters

• Formula: C15 H19 N O2 S
• Calculated formula: C15 H19 N O2 S
• SMILES: S1[C@H](CC[C@@H]([C@H]1c1cccc(N(=O)=O)c1)C(=C)C)C.S1[C@@H](CC[C@H]([C@@H]1c1cccc(N(=O)=O)c1)C(=C)C)C
• 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: 7.4612 ± 0.0003 Å
• b: 9.3954 ± 0.0003 Å
• c: 11.6354 ± 0.0005 Å
• α: 77.585 ± 0.002°
• β: 84.603 ± 0.003°
• γ: 69.277 ± 0.002°
• Cell volume: 744.9 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No