Information card for entry 7128240

Structure parameters

• Chemical name: (1R,2R,6S)-2-(4-nitrophenyl)-6-[(E)-4-nitrostyryl]-4-oxocyclohexane-1-carbaldehyde
• Formula: C21 H18 N2 O6
• Calculated formula: C21 H18 N2 O6
• SMILES: O=N(=O)c1ccc(cc1)[C@H]1[C@H](C=O)[C@H](/C=C/c2ccc(N(=O)=O)cc2)CC(=O)C1
• Title of publication: Diastereodivergent synthesis of 4-oxocyclohexanecarbaldehydes by using the modularly designed organocatalysts upon switching on their iminium catalysis.
• Authors of publication: Bora, Pranjal; Jakkampudi, Satish; Parella, Ramarao; Sakkani, Nagaraju; Dai, Qipu; Bihani, Manisha; Arman, Hadi D.; Zhao, John C.-G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 43
• Pages of publication: 5334 - 5337
• a: 21.52 ± 0.0004 Å
• b: 5.2234 ± 0.0001 Å
• c: 16.801 ± 0.0003 Å
• α: 90°
• β: 93.046 ± 0.002°
• γ: 90°
• Cell volume: 1885.89 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No