Information card for entry 4102616

Structure parameters

• Formula: C20 H29 N O2
• Calculated formula: C20 H29 N O2
• SMILES: O=C1N2CC[C@@H](C[C@]1(CCC2)c1ccc(cc1)OC)C(C)(C)C.O=C1N2CC[C@H](C[C@@]1(CCC2)c1ccc(cc1)OC)C(C)(C)C
• Title of publication: Structural Characterization of N-Protonated Amides: Regioselective N-Activation of Medium-Bridged Twisted Lactams
• Authors of publication: Michal Szostak; Lei Yao; Victor W. Day; Douglas R. Powell; Jeffrey Aubé
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8836 - 8837
• a: 9.5638 ± 0.0019 Å
• b: 6.2274 ± 0.0012 Å
• c: 29.609 ± 0.006 Å
• α: 90°
• β: 96.414 ± 0.003°
• γ: 90°
• Cell volume: 1752.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1285
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2739
• Weighted residual factors for all reflections included in the refinement: 0.2752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No