Information card for entry 7152906

Structure parameters

• Formula: C22 H22 Br N O4
• Calculated formula: C22 H22 Br N O4
• SMILES: c1cccc([C@]2(C[C@H](c3ccc(cc3)Br)C3=C(CC(CC3=O)(C)C)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: 10.1531 ± 0.0009 Å
• b: 9.1685 ± 0.0007 Å
• c: 11.3968 ± 0.0009 Å
• α: 90°
• β: 110.669 ± 0.002°
• γ: 90°
• Cell volume: 992.63 ± 0.14 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: 0.0937
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No