Information card for entry 4133748

Structure parameters

• Formula: C48 H54 N O P S
• Calculated formula: C48 H54 N O P S
• SMILES: S(=O)(N(Cc1c2c(cc3c1cccc3)cccc2)[C@H](c1c(P(C2CCCCC2)C2CCCCC2)cccc1)c1cccc2c1cccc2)C(C)(C)C
• Title of publication: Pd-Catalyzed Enantioselective Heck Reaction of Aryl Triflates and Alkynes.
• Authors of publication: Zhu, Chenghao; Chu, Haoke; Li, Gen; Ma, Shengming; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 10.4083 ± 0.0001 Å
• b: 11.2812 ± 0.0001 Å
• c: 33.5735 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3942.14 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No