Information card for entry 1553482

Structure parameters

• Chemical name: (7aR,9aS,11R)-9a-methoxy-4-tosyl-3,4,5,6,9a,11-hexahydro-1H-7a,11-methanobenzofuro[3,3a-e]azonine-7,10(2H,8H)-dione
• Formula: C23 H27 N O6 S
• Calculated formula: C23 H27 N O6 S
• SMILES: S(=O)(=O)(N1CCC(=O)[C@@]23[C@]4(CCC1)[C@@](OC3)(OC)C(=O)[C@H](C2)C=C4)c1ccc(cc1)C.S(=O)(=O)(N1CCC(=O)[C@]23[C@@]4(CCC1)[C@](OC3)(OC)C(=O)[C@@H](C2)C=C4)c1ccc(cc1)C
• Title of publication: Efficient construction of the A/C/D tricyclic skeleton of palhinine A
• Authors of publication: Duan, Shuangshuang; Long, Dan; Zhao, Changgui; Zhao, Gaoyuan; Yuan, Ziyun; Xie, Xingang; Fang, Jianguo; She, Xuegong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1137
• a: 8.2306 ± 0.0009 Å
• b: 9.8924 ± 0.0012 Å
• c: 26.999 ± 0.004 Å
• α: 90°
• β: 98.152 ± 0.013°
• γ: 90°
• Cell volume: 2176.1 ± 0.5 ų
• Cell temperature: 293.78 ± 0.1 K
• Ambient diffraction temperature: 293.78 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2471
• Residual factor for significantly intense reflections: 0.1529
• Weighted residual factors for significantly intense reflections: 0.3522
• Weighted residual factors for all reflections included in the refinement: 0.4085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No