Information card for entry 7119963

Structure parameters

• Formula: C16 H16 N2 O3 S
• Calculated formula: C16 H16 N2 O3 S
• SMILES: s1c([C@H]([C@@]2(OC(=O)C=C2)C)CC(=O)c2n(C)ccn2)ccc1
• 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: 7.683 ± 0.005 Å
• b: 10.196 ± 0.005 Å
• c: 19.34 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1515 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0671
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No