Information card for entry 2004845

Structure parameters

• Chemical name: Hippuryl-L-Histidyl-L-Leucine
• Formula: C21 H37 N5 O10
• Calculated formula: C21 H37 N5 O10
• SMILES: [O-]C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CNC(=O)c1ccccc1.O.O.O.O.O
• Title of publication: Hippuryl-<small>L</small>-histidyl-<small>L</small>-leucine, a Substrate for Angiotensin Converting Enzyme
• Authors of publication: Vrielink, A.; Obel-Jorgensen, A.; Codding, P. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1300 - 1302
• a: 10.055 ± 0.002 Å
• b: 14.974 ± 0.004 Å
• c: 17.825 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1192
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections: 0.1885
• Weighted residual factors for significantly intense reflections: 0.1521
• Goodness-of-fit parameter for all reflections: 0.986
• Goodness-of-fit parameter for significantly intense reflections: 0.986
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No