Information card for entry 7128238

Structure parameters

• Chemical name: (1R,2R,6R)-2-(4-methoxyphenyl)-6-[(E)-4-methoxystyryl]-4-oxocyclohexane-1-carbaldehyde
• Formula: C23 H24 O4
• Calculated formula: C23 H24 O4
• SMILES: O(c1cc([C@H]2[C@@H]([C@@H](/C=C/c3cc(OC)ccc3)CC(=O)C2)C=O)ccc1)C.O(c1cc([C@@H]2[C@H]([C@H](/C=C/c3cc(OC)ccc3)CC(=O)C2)C=O)ccc1)C
• 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: 29.4116 ± 0.0011 Å
• b: 6.0927 ± 0.0002 Å
• c: 10.9457 ± 0.0003 Å
• α: 90°
• β: 99.118 ± 0.003°
• γ: 90°
• Cell volume: 1936.64 ± 0.11 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No