Information card for entry 4036393

Structure parameters

• Formula: C42 H55 O6
• Calculated formula: C42 H55 O6
• SMILES: O([C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)[C@@]1([C@H](C(=C(O)C[C@@H]1c1ccccc1)C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)c1ccccc1)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: 12.5302 ± 0.0011 Å
• b: 13.0867 ± 0.0011 Å
• c: 22.9933 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3770.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2321
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No