Information card for entry 1505283

Structure parameters

• Formula: C22 H26 N2 O7
• Calculated formula: C22 H26 N2 O7
• SMILES: O=C1CC[C@@]2(CC[C@]3([C@@H](OC(=O)c4cc(N(=O)=O)cc(N(=O)=O)c4)CCC[C@@H]3[C@H]12)C)C
• Title of publication: Enantioselective total synthesis of (-)-erinacine B.
• Authors of publication: Watanabe, Hideaki; Takano, Masashi; Umino, Akinori; Ito, Toshiya; Ishikawa, Hiroyuki; Nakada, Masahisa
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 359 - 362
• a: 23.8 ± 0.01 Å
• b: 6.428 ± 0.003 Å
• c: 15.69 ± 0.008 Å
• α: 90°
• β: 121.35 ± 0.02°
• γ: 90°
• Cell volume: 2049.9 ± 1.7 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No