Information card for entry 7104176

Structure parameters

• Formula: C23 H18 Cl N O4
• Calculated formula: C23 H18 Cl N O4
• SMILES: c1(ccc(cc1)[C@@H](CN(=O)=O)C(C(=O)c1ccccc1)C(=O)c1ccccc1)Cl
• Title of publication: Recyclable organocatalysis: highly enantioselective Michael addition of 1,3-diaryl-1,3-propanedione to nitroolefins.
• Authors of publication: Tan, Bin; Zhang, Xuan; Chua, Pei Juan; Zhong, Guofu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 779 - 781
• a: 5.7405 ± 0.0004 Å
• b: 16.97 ± 0.0012 Å
• c: 20.3563 ± 0.0013 Å
• α: 90°
• β: 93.73 ± 0.004°
• γ: 90°
• Cell volume: 1978.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No