Information card for entry 4106406

Structure parameters

• Formula: C16 H21 N O5
• Calculated formula: C16 H21 N O5
• SMILES: N(c1c(cccc1)C(=O)OC)(C(=O)C)CC(=O)OC(C)(C)C
• 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: 8.6027 ± 0.0007 Å
• b: 10.4781 ± 0.0008 Å
• c: 17.9484 ± 0.0014 Å
• α: 90°
• β: 96.017 ± 0.001°
• γ: 90°
• Cell volume: 1609 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No