Information card for entry 4515183

Structure parameters

• Chemical name: C10H7CONHCH(CH2CH2SEt)C10H7
• Formula: C26 H25 N O S
• Calculated formula: C26 H25 N O S
• SMILES: S(CCC(NC(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1)CC
• Title of publication: Side-Chain-Driven Dual Structural System of Poly-Arylopeptide: Selective Helical Formation Derived from Aromatic Ring Flips on the Backbone
• Authors of publication: Ishido, Yuki; Kanbayashi, Naoya; Okamura, Taka-aki; Onitsuka, Kiyotaka
• Journal of publication: ACS Macro Letters
• Year of publication: 2019
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 694
• a: 11.2135 ± 0.0005 Å
• b: 21.542 ± 0.0009 Å
• c: 9.8888 ± 0.0004 Å
• α: 90°
• β: 114.207 ± 0.008°
• γ: 90°
• Cell volume: 2178.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No