Information card for entry 4131077

Structure parameters

• Formula: C37 H32 N4 O3 S
• Calculated formula: C37 H32 N4 O3 S
• SMILES: S(=O)(=O)(n1c2cc(C(CC(=O)Nc3cccc4cccnc34)Cc3cn(c4ccccc34)C)ccc2cc1)c1ccc(cc1)C
• Title of publication: β,γ-Vicinal Dicarbofunctionalization of Alkenyl Carbonyl Compounds via Directed Nucleopalladation.
• Authors of publication: Liu, Zhen; Zeng, Tian; Yang, Kin S.; Engle, Keary M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 46
• Pages of publication: 15122 - 15125
• a: 16.9384 ± 0.0006 Å
• b: 16.7454 ± 0.0006 Å
• c: 21.4073 ± 0.0008 Å
• α: 90°
• β: 90.571 ± 0.001°
• γ: 90°
• Cell volume: 6071.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No