Information card for entry 1546539

Structure parameters

• Chemical name: PhCH(CH2CH2SEt)NHCOPh
• Formula: C18 H21 N O S
• Calculated formula: C18 H21 N O S
• SMILES: S(CCC(NC(=O)c1ccccc1)c1ccccc1)CC
• Title of publication: Synthesis of Nonnatural Helical Polypeptide via Asymmetric Polymerization and Reductive Cleavage of N‒O Bond
• Authors of publication: Ishido, Yuki; Kanbayashi, Naoya; Okamura, Taka-aki; Onitsuka, Kiyotaka
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 14
• Pages of publication: 5301
• a: 16.9235 ± 0.0014 Å
• b: 9.5861 ± 0.0007 Å
• c: 9.9959 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1621.6 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No