Information card for entry 4036389

Structure parameters

• Formula: C24 H36 O4
• Calculated formula: C24 H36 O4
• SMILES: C1([C@@H](CC(=C([C@H]1C1CCCCC1)C(=O)C)O)C1CCCCC1)(C(=O)C)C(=O)C.C1([C@H](CC(=C([C@@H]1C1CCCCC1)C(=O)C)O)C1CCCCC1)(C(=O)C)C(=O)C
• 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: 12.61 ± 0.005 Å
• b: 10.614 ± 0.005 Å
• c: 15.843 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.485 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2110.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No