Information card for entry 1506151

Structure parameters

• Formula: C20 H26 N2 O6
• Calculated formula: C20 H26 N2 O6
• SMILES: CC(C)(C)OC(=O)N1CC[C@@]23[C@@H]1c1c(cco1)[C@@H]2[C@H](C(=O)N(C3)C)C(=O)OC.CC(C)(C)OC(=O)N1CC[C@]23[C@H]1c1c(cco1)[C@H]2[C@@H](C(=O)N(C3)C)C(=O)OC
• Title of publication: Generation of N-acyliminium ions via intramolecular conjugate addition reactions: a strategy for the total synthesis of nakadomarin A.
• Authors of publication: Nilson, Mark G.; Funk, Raymond L.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 17
• Pages of publication: 3833 - 3836
• a: 18.465 ± 0.006 Å
• b: 9.25 ± 0.003 Å
• c: 12.676 ± 0.004 Å
• α: 90°
• β: 110.308 ± 0.006°
• γ: 90°
• Cell volume: 2030.5 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No