Information card for entry 7152905

Structure parameters

• Formula: C22 H22 Cl N O4
• Calculated formula: C22 H22 Cl N O4
• SMILES: c1cccc([C@]2(C[C@H](c3cccc(c3)Cl)C3=C(CC(C)(C)CC3=O)O2)O)n1=O
• Title of publication: Enantioselective synthesis of 3,4-dihydropyran derivatives via a Michael addition reaction catalysed by chiral pybox-diph-Zn(ii) complex.
• Authors of publication: Ray, Sumit K.; Rout, Subhrajit; Singh, Vinod K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 2412 - 2416
• a: 10.6173 ± 0.0007 Å
• b: 9.222 ± 0.0006 Å
• c: 10.9711 ± 0.0007 Å
• α: 90°
• β: 115.165 ± 0.002°
• γ: 90°
• Cell volume: 972.25 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No