Information card for entry 7247940

Structure parameters

• Common name: Phe(Me)ASC
• Chemical name: cyclo(Phe(Me)-Oxz-D-Val-Thz-Ile-Oxz-D-Val-Thz).MeCN
• Formula: C42 H55 N9 O6 S2
• Calculated formula: C42 H55 N9 O6 S2
• SMILES: N1[C@@H](Cc2ccc(cc2)C)C2=N[C@@H]([C@@H](C)O2)C(=O)N[C@H](C(C)C)c2nc(cs2)C(=O)N[C@@H]([C@H](CC)C)C2=N[C@@H]([C@@H](C)O2)C(=O)N[C@H](C(C)C)c2nc(cs2)C1=O.N#CC
• 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: 15.6599 ± 0.0013 Å
• b: 16.5029 ± 0.0014 Å
• c: 17.2608 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4460.8 ± 0.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No