Information card for entry 4023702

Structure parameters

• Formula: C19 H16 F3 N O6 S
• Calculated formula: C19 H16 F3 N O6 S
• SMILES: S(=O)(=O)(OC(=C1\[C@@H](O[C@H](c2ccccc2)C1)c1ccc(N(=O)=O)cc1)\C)C(F)(F)F.S(=O)(=O)(OC(=C1\[C@H](O[C@@H](c2ccccc2)C1)c1ccc(N(=O)=O)cc1)\C)C(F)(F)F
• Title of publication: 5- and 6-Exocyclic Products, cis-2,3,5-Trisubstituted Tetrahydrofurans, and cis-2,3,6-Trisubstituted Tetrahydropyrans via Prins-Type Cyclization
• Authors of publication: Satish N. Chavre; Hyunah Choo; Jae Kyun Lee; Ae Nim Pae; Youseung Kim; Yong Seo Cho
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7467 - 7471
• a: 13.127 ± 0.001 Å
• b: 7.474 ± 0.0006 Å
• c: 20.597 ± 0.002 Å
• α: 90°
• β: 94.557 ± 0.005°
• γ: 90°
• Cell volume: 2014.4 ± 0.3 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No