Information card for entry 7119962

Structure parameters

• Formula: C21 H17 Br N2 O4
• Calculated formula: C21 H17 Br N2 O4
• SMILES: Brc1ccc(c2oc([C@H]([C@@H]3OC(=O)C=C3)CC(=O)c3n(ccn3)C)cc2)cc1
• Title of publication: An asymmetric vinylogous Mukaiyama-Michael reaction of α,β-unsaturated 2-acyl imidazoles catalyzed by chiral Sc(iii)- or Er(iii)-pybox complexes.
• Authors of publication: Rout, Subhrajit; Das, Arko; Singh, Vinod K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 37
• Pages of publication: 5143 - 5146
• a: 12.61 ± 0.005 Å
• b: 5.974 ± 0.005 Å
• c: 12.888 ± 0.005 Å
• α: 90°
• β: 106.487 ± 0.005°
• γ: 90°
• Cell volume: 931 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0273
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No