Information card for entry 2202150

Structure parameters

• Chemical name: (±)-5-Ethyl-endo-4-(4-methoxyphenyl)-2,2,anti-8-trimethyl-6- oxabicyclo[3.2.1]octan-7-one
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: O=C1O[C@]2([C@H](CC([C@@H]1[C@H]2C)(C)C)c1ccc(OC)cc1)CC.O=C1O[C@@]2([C@@H](CC([C@H]1[C@@H]2C)(C)C)c1ccc(OC)cc1)CC
• Title of publication: (±)-5-Ethyl-<i>endo</i>-4-(4-methoxyphenyl)-2,2,<i>anti</i>-8-trimethyl-6-oxabicyclo[3.2.1]octan-7-one, a bicyclic γ-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: o406 - o407
• a: 18.318 ± 0.002 Å
• b: 7.597 ± 0.003 Å
• c: 12.0935 ± 0.0013 Å
• α: 90°
• β: 91.86 ± 0.01°
• γ: 90°
• Cell volume: 1682.1 ± 0.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes