Information card for entry 1570591

Structure parameters

• Formula: C31 H33 N3 O4
• Calculated formula: C31 H33 N3 O4
• SMILES: O=C(Nc1ccc2ccc3cccc4ccc1c2c34)[C@H]1N(CCC1)C(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C
• Title of publication: Deducing the conformational space for an octa-proline helix.
• Authors of publication: Waly, Sara M. A.; Benniston, Andrew C.; Harriman, Anthony
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1657 - 1671
• a: 10.3503 ± 0.0002 Å
• b: 8.7745 ± 0.0002 Å
• c: 14.9164 ± 0.0003 Å
• α: 90°
• β: 104.498 ± 0.002°
• γ: 90°
• Cell volume: 1311.55 ± 0.05 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0345
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No