Information card for entry 1515991

Structure parameters

• Formula: C45.5 H45.5 Cl1.5 N5 O5
• Calculated formula: C45 H45 N5 O5
• SMILES: C1(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN1Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)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: 24.448 ± 0.016 Å
• b: 13.284 ± 0.006 Å
• c: 27.047 ± 0.012 Å
• α: 90°
• β: 102.463 ± 0.011°
• γ: 90°
• Cell volume: 8577 ± 8 ų
• Cell temperature: 188 ± 1 K
• Ambient diffraction temperature: 188 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2204
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.3592
• Weighted residual factors for all reflections included in the refinement: 0.3831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No