Information card for entry 4027561

Structure parameters

• Formula: C23 H16 Cl N O5
• Calculated formula: C23 H16 Cl N O5
• SMILES: c1cccc([C@@]2(C[C@@H](c3c(c4ccccc4oc3=O)O2)c2cccc(c2)Cl)O)n1=O
• Title of publication: Enantioselective Synthesis of Coumarin Derivatives by PYBOX-DIPH-Zn(II) Complex Catalyzed Michael Reaction
• Authors of publication: Sumit K. Ray; Pradeep K. Singh; Nagaraju Molleti; Vinod K. Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 8802 - 8808
• a: 10.116 ± 0.005 Å
• b: 11.267 ± 0.006 Å
• c: 16.714 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1905 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No