Information card for entry 2014633

Structure parameters

• Common name: Leu-Phe*
• Chemical name: 3-benzylidene-6-isobutylpiperazine-2,5-dione
• Formula: C15 H18 N2 O2
• Calculated formula: C15 H18 N2 O2
• SMILES: N1[C@H](C(=O)NC(=C\c2ccccc2)/C1=O)CC(C)C
• Title of publication: Cyclo(<small>L</small>-leucyl-α,β-dehydrophenylalanine): the first diketopiperazine containing an α,β-dehydrophenylalanine residue
• Authors of publication: Bagaria, A.; Ramakumar, S.; Gupta, M.; Chauhan, V. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o174 - o176
• a: 6.2384 ± 0.0005 Å
• b: 9.8255 ± 0.0007 Å
• c: 12.5432 ± 0.0009 Å
• α: 69.344 ± 0.001°
• β: 78.054 ± 0.001°
• γ: 79.396 ± 0.001°
• Cell volume: 698.64 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes