Information card for entry 1506150

Structure parameters

• Formula: C20 H28 N2 O7
• Calculated formula: C20 H28 N2 O7
• SMILES: CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1O)[C@H](c1ccoc1)[C@@H](C(=O)OC)C(=O)N(C2)C.CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1O)[C@@H](c1ccoc1)[C@H](C(=O)OC)C(=O)N(C2)C
• 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: 9.323 ± 0.004 Å
• b: 9.372 ± 0.004 Å
• c: 23.298 ± 0.009 Å
• α: 90°
• β: 92.139 ± 0.007°
• γ: 90°
• Cell volume: 2034.2 ± 1.5 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• 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: 0.0952
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No