Information card for entry 7120092

Structure parameters

• Formula: C28 H25 Cl O3
• Calculated formula: C28 H25 Cl O3
• SMILES: Clc1c([C@@H]2[C@H]([C@@H](C[C@@H]([C@H]2C=O)CC(=O)c2ccccc2)c2ccccc2)C=O)cccc1
• Title of publication: Kinetic resolution via supramolecular iminium catalysis: multiactivation enables the asymmetric synthesis of β-aryl substituted aldehydes and densely functionalized cyclohexanes.
• Authors of publication: Jia, Zhi-Long; Wang, Yao; Xu, Guo-Qiang; Xu, Peng-Fei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 36
• Pages of publication: 4938 - 4941
• a: 6.5747 ± 0.0005 Å
• b: 16.8602 ± 0.0009 Å
• c: 10.7211 ± 0.0007 Å
• α: 90°
• β: 93.733 ± 0.007°
• γ: 90°
• Cell volume: 1185.92 ± 0.14 ų
• Cell temperature: 293.23 ± 0.1 K
• Ambient diffraction temperature: 293.23 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No