Information card for entry 2005547

Structure parameters

• Chemical name: 9β-tert-butoxy-4(E)-ethylidene-8β-methyl-5-oxobicyclo[6.3.0]undean-2β- carboxylic Acid Methyl Ester
• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: COC(=O)[C@H]1C/C(=C\C)C(=O)CC[C@]2([C@H]1CC[C@@H]2OC(C)(C)C)C
• Title of publication: Product of a Novel Carbocyclic Enlargement in Aqueous Media: 9β-<i>tert</i>-Butoxy-4-(<i>E</i>)-ethylidene-8β-methyl-5-oxobicyclo[6.3.0]undecan-2β-carboxylic Acid Methyl Ester
• Authors of publication: Mague, J. T.; Li, C.-J.; Chen, D.-L.; Lu, Y.-Q.; Haberman, J. X.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2597 - 2599
• a: 5.8088 ± 0.0003 Å
• b: 17.976 ± 0.002 Å
• c: 18.213 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1901.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.06
• Goodness-of-fit parameter for significantly intense reflections: 2.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα,graphitemonochromated
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes