Information card for entry 1550815

Structure parameters

• Formula: C30 H30 N2 O2 S
• Calculated formula: C30 H30 N2 O2 S
• SMILES: S(=O)(=O)(N[C@@H](c1ccc(N(C)C)cc1)/C(=C/c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: NHC ligand-enabled Ni-catalyzed reductive coupling of alkynes and imines using isopropanol as a reductant
• Authors of publication: Yao, Wei-Wei; Li, Ran; Li, Jiang-Fei; Sun, Juan; Ye, Mengchun
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 2240
• a: 5.7205 ± 0.0001 Å
• b: 19.9636 ± 0.0003 Å
• c: 21.5679 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2463.09 ± 0.07 ų
• Cell temperature: 120.3 ± 0.8 K
• Ambient diffraction temperature: 120.3 ± 0.8 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: 0.0492
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No