Information card for entry 7114411

Structure parameters

• Common name: PheGlyPheGly
• Formula: C22 H26 N4 O5
• Calculated formula: C22 H26 N4 O5
• SMILES: O=C([C@@H]([NH3+])Cc1ccccc1)NCC(=O)N[C@H](C(=O)NCC(=O)[O-])Cc1ccccc1
• Title of publication: A fully extended tetrapeptide consisting of natural amino acidsElectronic supplementary information (ESI) available: details of the crystallographic work, ab initio calculations (including coordinates) and data base searches. See http://www.rsc.org/suppdata/cc/b2/b208306j/
• Authors of publication: Birkedal, Henrik; Schwarzenbach, Dieter; Pattison, Philip
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2812
• a: 5.063 ± 0.001 Å
• b: 15.379 ± 0.003 Å
• c: 28.912 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.2 ± 0.8 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: 0.0329
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.8008 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No