Information card for entry 2240343

Structure parameters

• Common name: Cyclic ester of phenylalanylalanylglycylphenylalanyl(2-aminopropane)
• Chemical name: 3,12-Dibenzyl-9,14-dimethyl-1-oxa-4,7,10,13-tetraazacyclopentadecane-2,5,8,11-tetrone
• Formula: C26 H32 N4 O5
• Calculated formula: C26 H32 N4 O5
• SMILES: c1ccccc1C[C@@H]1N[C@@H](COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)C)Cc1ccccc1)C
• Title of publication: A cyclic carbo-isosteric penta-depsipeptide: <i>cyclo</i>(Phe^1^‒<small>D</small>-Ala^2^‒Gly^3^‒Phe^4^‒APO^5^)
• Authors of publication: Guéret, Stéphanie M.; Wagner, Trixie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 113 - 116
• a: 10.126 ± 0.009 Å
• b: 15.096 ± 0.014 Å
• c: 15.355 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes