Information card for entry 4036394

Structure parameters

• Formula: C42 H54 F2 O6
• Calculated formula: C42 H54 F2 O6
• SMILES: Fc1ccc([C@H]2C(=C(O)C[C@@H]([C@@]2(C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)C(=O)C)c2ccc(F)cc2)C(=O)O[C@H]2[C@H](C(C)C)CC[C@@H](C)C2)cc1
• Title of publication: Domino Michael-Michael and Aldol-Aldol Reactions: Diastereoselective Synthesis of Functionalized Cyclohexanone Derivatives Containing Quaternary Carbon Center.
• Authors of publication: Ghorai, Manas K.; Halder, Sandipan; Das, Subhomoy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9700 - 9712
• a: 14.06 ± 0.007 Å
• b: 9.757 ± 0.005 Å
• c: 15.785 ± 0.008 Å
• α: 90°
• β: 96.018 ± 0.013°
• γ: 90°
• Cell volume: 2153.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2005
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No