Information card for entry 4020816

Structure parameters

• Formula: C18 H19 F3 O4 S
• Calculated formula: C18 H19 F3 O4 S
• SMILES: S(=O)(=O)(OC1=C[C@@]2(C(=O)C([C@H]1C[C@@H]2c1ccccc1)(C)C)C)C(F)(F)F.S(=O)(=O)(OC1=C[C@]2(C(=O)C([C@@H]1C[C@H]2c1ccccc1)(C)C)C)C(F)(F)F
• Title of publication: Diels-Alder Reactions of 4-Triflyloxy-2,6,6-trimethyl-2,4-cyclohexadienone. An Expedient Methodology for the Synthesis of Bicyclo[2.2.2]oct-5-en-2-ones and Bicyclo[2.2.2]octa-5,7-dien-2-ones
• Authors of publication: Yu-Shiang Lin; Shi-Yi Chang; Ming-Shyong Yang; Chitneni Prasad Rao; Rama Krishna Peddinti; Yow-Fu Tsai; Chun-Chen Liao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 447 - 458
• a: 21.517 ± 0.004 Å
• b: 7.416 ± 0.002 Å
• c: 24.716 ± 0.005 Å
• α: 90°
• β: 109.82 ± 0.02°
• γ: 90°
• Cell volume: 3710.4 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.2795
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No