Information card for entry 4125906

Structure parameters

• Formula: C52 H48 O4 P2
• Calculated formula: C52 H48 O4 P2
• SMILES: [C@@H]1(Oc2c(c(cc(c2)c2c3ccccc3cc3c2cccc3)OC)P1C(C)(C)C)[C@H]1Oc2c(c(cc(c2)c2c3ccccc3cc3c2cccc3)OC)P1C(C)(C)C
• Title of publication: Total Synthesis and Stereochemical Assignment of Delavatine A: Rh-Catalyzed Asymmetric Hydrogenation of Indene-Type Tetrasubstituted Olefins and Kinetic Resolution through Pd-Catalyzed Triflamide-Directed C-H Olefination.
• Authors of publication: Zhang, Zhongyin; Wang, Jinxin; Li, Jian; Yang, Fan; Liu, Guodu; Tang, Wenjun; He, Weiwei; Fu, Jian-Jun; Shen, Yun-Heng; Li, Ang; Zhang, Wei-Dong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5558 - 5567
• a: 8.2974 ± 0.0001 Å
• b: 8.2974 ± 0.0001 Å
• c: 62.6514 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4313.35 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No