Information card for entry 4036761

Structure parameters

• Formula: C22 H34 O5
• Calculated formula: C22 H34 O5
• SMILES: O(C[C@H]([C@H]1C(=O)C2=C(C3(OCCO3)CC[C@@]2(CC1)C)C)C)C(=O)C(C)(C)C
• 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: 5.8785 ± 0.0002 Å
• b: 14.9793 ± 0.0004 Å
• c: 24.3269 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2142.13 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0532
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No