Information card for entry 4125904

Structure parameters

• Formula: C13 H16 F3 N O3 S
• Calculated formula: C13 H16 F3 N O3 S
• SMILES: S(=O)(=O)(NC[C@@H]1[C@@H](Cc2c1ccc(OC)c2)C)C(F)(F)F
• 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: 5.2899 ± 0.0005 Å
• b: 9.3662 ± 0.0009 Å
• c: 29.113 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1442.4 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 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: 0.0543
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No