Information card for entry 2243603

Structure parameters

• Chemical name: Dimethyl 2,2'-[((2<i>S</i>,2'<i>S</i>)-2,2'-{[(2<i>S</i>,2'<i>S</i>)-1,1'-(6,6'-dimethyl-[1,1'-biphenyl]-2,2'-dicarbonyl)bis(pyrrolidine-1,2-diyl-2-carbonyl)]bis(azanediyl)}bis(3-phenylpropanoyl))bis(azanediyl)](2<i>S</i>,2'<i>S</i>)-dipropionate
• Formula: C52 H60.5 N6 O10.25
• Calculated formula: C52 H60.5 N6 O10.25
• Title of publication: Synthesis and crystal structure of peptide dimethyl biphenyl hybrid C~52~H~60~N~6~O~10~·0.25H~2~O
• Authors of publication: Nguyen, Xuan Tu; Le, Thuy Quynh; Bui Thi, Tra My; Mac, Dinh Hung; Bui, Thai Thanh Thu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1675 - 1678
• a: 27.505 ± 0.003 Å
• b: 12.3814 ± 0.0012 Å
• c: 14.6346 ± 0.0014 Å
• α: 90°
• β: 99.999 ± 0.003°
• γ: 90°
• Cell volume: 4908.1 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No