Information card for entry 2202149

Structure parameters

• Chemical name: (±)-anti-7-Ethyl-1-(4-methoxyphenyl)-5,5,syn-8-trimethyl-2- oxabicyclo[2.2.2]octan-3-one
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: O=C1O[C@]2(CC([C@@H]1[C@H]([C@@H]2CC)C)(C)C)c1ccc(OC)cc1.O=C1O[C@@]2(CC([C@H]1[C@@H]([C@H]2CC)C)(C)C)c1ccc(OC)cc1
• Title of publication: (±)-<i>anti</i>-7-Ethyl-1-(4-methoxyphenyl)-5,5,<i>syn</i>-8-trimethyl-2-oxabicyclo[2.2.2]octan-3-one, a bicyclic δ-lactone
• Authors of publication: Xie, Songwen; Hou, Yuqing; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o403 - o405
• a: 32.326 ± 0.004 Å
• b: 7.1937 ± 0.0012 Å
• c: 15.4134 ± 0.0019 Å
• α: 90°
• β: 104.022 ± 0.009°
• γ: 90°
• Cell volume: 3477.5 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes