Information card for entry 7247944

Structure parameters

• Chemical name: Phe(4Br)_ASC
• Formula: C40 H50.5 Br N8.5 O6 S2
• Calculated formula: C40 H50.5 Br N8.5 O6 S2
• SMILES: N#CC.N1[C@@H](Cc2ccc(cc2)Br)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
• 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: 15.648 ± 0.0001 Å
• b: 16.8169 ± 0.0002 Å
• c: 16.1537 ± 0.0002 Å
• α: 90°
• β: 95.683 ± 0.001°
• γ: 90°
• Cell volume: 4229.97 ± 0.08 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: 0.0828
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No