Information card for entry 4036384

Structure parameters

• Formula: C26 H28 O6
• Calculated formula: C26 H28 O6
• SMILES: O(C(=O)C1=C(O)C[C@H](c2ccccc2)[C@]([C@H]1c1ccccc1)(C(=O)C)C(=O)OCC)CC.O(C(=O)C1=C(O)C[C@@H](c2ccccc2)[C@@]([C@@H]1c1ccccc1)(C(=O)C)C(=O)OCC)CC
• 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: 10.214 ± 0.005 Å
• b: 15.8 ± 0.005 Å
• c: 14.488 ± 0.005 Å
• α: 90 ± 0.005°
• β: 105.811 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2249.6 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No