Information card for entry 4106407

Structure parameters

• Formula: C14 H18 I N O3
• Calculated formula: C14 H18 I N O3
• SMILES: Ic1c(N(C(=O)C)CC(=O)OC(C)(C)C)cccc1
• Title of publication: Peptoid Atropisomers
• Authors of publication: Bishwajit Paul; Glenn L. Butterfoss; Mikki G. Boswell; P. Douglas Renfrew; Fanny G. Yeung; Neel H. Shah; Christian Wolf; Richard Bonneau; Kent Kirshenbaum
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10910 - 10919
• a: 9.0692 ± 0.0008 Å
• b: 10.1549 ± 0.0009 Å
• c: 17.5809 ± 0.0016 Å
• α: 90°
• β: 101.023 ± 0.001°
• γ: 90°
• Cell volume: 1589.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No