Information card for entry 4102615

Structure parameters

• Formula: C25 H28 Br N O4 S
• Calculated formula: C25 H28 Br N O4 S
• SMILES: Brc1ccc([C@@H]2[C@@H]3[C@@H]4C(=O)[NH+](CCC[C@@H]4C=C2)CC3)cc1.S(=O)(=O)([O-])c1ccc(cc1)C.Brc1ccc([C@H]2[C@H]3[C@H]4C(=O)[NH+](CCC[C@H]4C=C2)CC3)cc1.S(=O)(=O)([O-])c1ccc(cc1)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: 12.836 ± 0.002 Å
• b: 10.012 ± 0.002 Å
• c: 18.519 ± 0.003 Å
• α: 90°
• β: 103.541 ± 0.004°
• γ: 90°
• Cell volume: 2313.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No