Information card for entry 2019704

Structure parameters

• Chemical name: <i>tert</i>-Butyl <i>N</i>-benzyloxycarbonyl-α-aminoisobutyryl-α-aminoisobutyryl-α-aminoisobutyrylglycine 0.075-hydrate
• Formula: C26 H40 N4 O7.075
• Calculated formula: C26 H40 N4 O7.075
• Title of publication: The achiral tetrapeptide <i>Z</i>-Aib-Aib-Aib-Gly-OtBu
• Authors of publication: Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 1046 - 1049
• a: 12.7399 ± 0.0008 Å
• b: 15.6208 ± 0.0009 Å
• c: 21.589 ± 0.0013 Å
• α: 121.63 ± 0.0016°
• β: 97.8306 ± 0.0019°
• γ: 116.728 ± 0.0017°
• Cell volume: 2849.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes