Information card for entry 2243259

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'-([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 hemihydrate
• Formula: C50 H57 N6 O10.5
• Calculated formula: C50 H57 N6 O10.5
• Title of publication: Crystal structure of a tripeptide biphenyl hybrid C~50~H~56~N~6~O~10~·0.5H~2~O
• Authors of publication: Le, Thuy Quynh; Nguyen, Xuan Tu; Nguyen, Hung Huy; Mac, Dinh Hung; Bui, Thai Thanh Thu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 257 - 260
• a: 9.9955 ± 0.0005 Å
• b: 15.8364 ± 0.0007 Å
• c: 31.1356 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4928.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes