Information card for entry 4036759

Structure parameters

• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: C1C[C@@H](C(=C2[C@]1(CC[C@H](C2=O)[C@H](C)COC(=O)C(C)(C)C)C)C)O
• Title of publication: Synthesis and Comprehensive Structural and Chiroptical Characterization of Enones Derived from (-)-α-Santonin by Experiment and Theory.
• Authors of publication: Masnyk, Marek; Butkiewicz, Aleksandra; Górecki, Marcin; Luboradzki, Roman; Bannwarth, Christoph; Grimme, Stefan; Frelek, Jadwiga
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4588 - 4600
• a: 6.948 ± 0.0001 Å
• b: 18.3628 ± 0.0003 Å
• c: 7.7302 ± 0.0001 Å
• α: 90°
• β: 105.05 ± 0.002°
• γ: 90°
• Cell volume: 952.43 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No