Information card for entry 1505829

Structure parameters

• Formula: C20 H29 Cl N2 O2
• Calculated formula: C20 H29 Cl N2 O2
• SMILES: [Cl-].O[C@@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@]13C)C[C@H]2CC.OC.[Cl-].O[C@]12CC[N+]3(CCc4c([nH]c5c4cccc5)[C@@]13C)C[C@@H]2CC.OC
• Title of publication: Facile construction of the pentacyclic framework of subincanadine B. Synthesis of 20-deethylenylated subincanadine B and 19,20-dihydrosubincanadine B.
• Authors of publication: Liu, Yanqin; Luo, Shengjun; Fu, Xingnian; Fang, Fang; Zhuang, Zeyang; Xiong, Wanting; Jia, Xueshun; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 115 - 118
• a: 9.6531 ± 0.001 Å
• b: 10.8282 ± 0.0011 Å
• c: 18.872 ± 0.002 Å
• α: 90°
• β: 101.196 ± 0.002°
• γ: 90°
• Cell volume: 1935.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0828
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No