Information card for entry 7247941

Structure parameters

• Chemical name: Phe(4I)_ASC
• Formula: C41 H53.5 I N8.5 O6.5 S2
• Calculated formula: C41 H53 I N8.5 O6.5 S2
• SMILES: N1[C@@H](Cc2ccc(I)cc2)C2=N[C@H](C(=O)N[C@H](C(C)C)c3nc(C(=O)N[C@@H]([C@@H](C)CC)C4=N[C@H](C(=O)N[C@H](C(C)C)c5nc(C1=O)cs5)[C@H](O4)C)cs3)[C@H](O2)C.N(C(=O)C)(C)C
• 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: 13.7742 ± 0.0006 Å
• b: 21.713 ± 0.0016 Å
• c: 15.1389 ± 0.0006 Å
• α: 90°
• β: 91.337 ± 0.004°
• γ: 90°
• Cell volume: 4526.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No