Information card for entry 2242710

Structure parameters

• Chemical name: <i>trans</i>-8-Benzoyl-1,1,3,3-tetramethyl-7-trifluoromethyl-5-thiaspiro[3.4]octan-2-one
• Formula: C19 H21 F3 O2 S
• Calculated formula: C19 H21 F3 O2 S
• SMILES: S1C2([C@H]([C@H](C(F)(F)F)C1)C(=O)c1ccccc1)C(C(=O)C2(C)C)(C)C.S1C2([C@@H]([C@@H](C(F)(F)F)C1)C(=O)c1ccccc1)C(C(=O)C2(C)C)(C)C
• Title of publication: Chemo- and regioselective [3~+~2]-cycloadditions of thiocarbonyl ylides: crystal structures of <i>trans</i>-8-benzoyl-1,1,3,3-tetramethyl-7-trifluoromethyl-5-thiaspiro[3.4]octan-2-one and <i>trans</i>-3-benzoyl-2,2-diphenyl-4-(trifluoromethyl)tetrahydrothiophene
• Authors of publication: Linden, Anthony; Mlostoń, Grzegorz; Grzelak, Paulina; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1705 - 1709
• a: 10.4851 ± 0.0001 Å
• b: 15.4106 ± 0.0002 Å
• c: 11.4557 ± 0.0001 Å
• α: 90°
• β: 103.853 ± 0.0007°
• γ: 90°
• Cell volume: 1797.19 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes