Information card for entry 1515988

Structure parameters

• Formula: C36 H36 N4 O4
• Calculated formula: C36 H36 N4 O4
• SMILES: O=C1CN(Cc2ccccc2)C(=O)CN(Cc2ccccc2)C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1
• Title of publication: Small Head-to-Tail Macrocyclic α-Peptoids.
• Authors of publication: Culf, Adrian S.; Cuperlović-Culf, Miroslava; Léger, Daniel A; Decken, Andreas
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2780 - 2783
• a: 10.915 ± 0.004 Å
• b: 10.002 ± 0.003 Å
• c: 27.209 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2970.5 ± 1.7 ų
• Cell temperature: 188 ± 1 K
• Ambient diffraction temperature: 188 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No