Information card for entry 4036386

Structure parameters

• Formula: C45.33 H42.67 O8
• Calculated formula: C45.3333 H42.6667 O8
• SMILES: c1cccc2c1cccc2[C@@H]1CC(=C([C@H]([C@]1(C(=O)C)C(=O)OCC)c1cccc2c1cccc2)C(=O)OCC)O.c1cccc2c1cccc2[C@H]1CC(=C([C@@H]([C@@]1(C(=O)C)C(=O)OCC)c1cccc2c1cccc2)C(=O)OCC)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: 19.478 ± 0.003 Å
• b: 13.91 ± 0.002 Å
• c: 21.979 ± 0.003 Å
• α: 90°
• β: 112.681 ± 0.003°
• γ: 90°
• Cell volume: 5494.4 ± 1.4 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: 0.1514
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No