Information card for entry 4036392

Structure parameters

• Formula: C20 H19 N O4
• Calculated formula: C20 H19 N O4
• SMILES: O=C(C1=C(O)C[C@H]([C@@H]([C@@H]1c1ccccc1)N(=O)=O)c1ccccc1)C.O=C(C1=C(O)C[C@@H]([C@H]([C@H]1c1ccccc1)N(=O)=O)c1ccccc1)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: 16.482 ± 0.0011 Å
• b: 9.0409 ± 0.0006 Å
• c: 22.9016 ± 0.0015 Å
• α: 90°
• β: 106.472 ± 0.002°
• γ: 90°
• Cell volume: 3272.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1581
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No