Information card for entry 4125929

Structure parameters

• Formula: C42 H41 N O4 S
• Calculated formula: C42 H41 N O4 S
• SMILES: S(=O)(=O)(N1CC(O)(C(=C(C1)C)C(=C)C/C(=C\c1ccccc1)c1ccccc1)c1ccc(cc1)c1ccccc1)c1ccc(cc1)C.O
• Title of publication: Rhodium/Silver Synergistic Catalysis in Highly Enantioselective Cycloisomerization/Cross Coupling of Keto-Vinylidenecyclopropanes with Terminal Alkynes.
• Authors of publication: Yang, Song; Rui, Kang-Hua; Tang, Xiang-Ying; Xu, Qin; Shi, Min
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 16
• Pages of publication: 5957 - 5964
• a: 9.3016 ± 0.0012 Å
• b: 12.2465 ± 0.0015 Å
• c: 16.041 ± 0.002 Å
• α: 76.176 ± 0.003°
• β: 83.628 ± 0.003°
• γ: 83.184 ± 0.003°
• Cell volume: 1755.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No