Information card for entry 4036391

Structure parameters

• Formula: C26 H28 O4
• Calculated formula: C26 H28 O4
• SMILES: Cc1ccc(cc1)/C=C\1[C@@](C[C@@](CC1=O)(/C(=C/c1ccc(cc1)C)C(=O)C)O)(C)O.Cc1ccc(cc1)/C=C\1[C@](C[C@](CC1=O)(/C(=C/c1ccc(cc1)C)C(=O)C)O)(C)O
• 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: 8.018 ± 0.005 Å
• b: 9.654 ± 0.005 Å
• c: 14.715 ± 0.005 Å
• α: 81.337 ± 0.005°
• β: 80.762 ± 0.005°
• γ: 69.641 ± 0.005°
• Cell volume: 1048.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No