Information card for entry 1555584

Structure parameters

• Common name: bcg1-109a
• Formula: C49 H55 N3 O6
• Calculated formula: C49 H55 N3 O6
• SMILES: CC(=O)N([C@@H](C)c1c2c(ccc1)cccc2)CC(=O)N([C@H](C)c1c2c(cccc2)ccc1)CC(=O)N([C@@H](C)c1c2c(ccc1)cccc2)CC(=O)OC(C)(C)C.CO
• Title of publication: Tandem Incorporation of Enantiomeric Residues Engenders Discrete Peptoid Structures.
• Authors of publication: Gorske, Benjamin C.; Mumford, Emily M.; Conry, Rebecca R.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2780 - 2783
• a: 12.9668 ± 0.0015 Å
• b: 13.1573 ± 0.0015 Å
• c: 13.5181 ± 0.0015 Å
• α: 90°
• β: 109.297 ± 0.001°
• γ: 90°
• Cell volume: 2176.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No