Information card for entry 7247942

Structure parameters

• Chemical name: Phe(4cf3)_ASC
• Formula: C43 H53 F3 N8 O7 S2
• Calculated formula: C43 H53 F3 N8 O7 S2
• Title of publication: Electronic substituent effect on the conformation of a phenylalanine-incorporated cyclic peptide
• Authors of publication: Asano, Akiko; Kawanami, Yukiko; Fujita, Mao; Yano, Yuta; Ide, Rio; Minoura, Katsuhiko; Kato, Takuma; Doi, Mitsunobu
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 1062 - 1071
• a: 9.4424 ± 0.0004 Å
• b: 9.8919 ± 0.0004 Å
• c: 12.937 ± 0.0006 Å
• α: 80.097 ± 0.004°
• β: 80.867 ± 0.004°
• γ: 84.776 ± 0.004°
• Cell volume: 1172.74 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.355
• Weighted residual factors for all reflections included in the refinement: 0.3792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No