Information card for entry 4001431

Structure parameters

• Common name: Tyr-Aib-Ala
• Chemical name: Tyrosyl-alpha-aminoisobutyryl-alanine monohydrate
• Formula: C16 H25 N3 O6
• Calculated formula: C16 H23 N3 O6
• SMILES: [NH3+][C@H](C(=O)NC(C(=O)N[C@H](C(=O)[O-])C)(C)C)Cc1ccc(cc1)O.O
• Title of publication: pH-Sensitive Nanostructural Transformation of a Synthetic Self-Assembling Water-Soluble Tripeptide: Nanotube to Nanovesicle
• Authors of publication: Bose, Partha Pratim; Das, Apurba Kr.; Hegde, Raghurama P.; Shamala, Narayanaswami; Banerjee, Arindam
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 6150
• a: 6.196 ± 0.004 Å
• b: 15.428 ± 0.011 Å
• c: 9.697 ± 0.007 Å
• α: 90°
• β: 94.494 ± 0.012°
• γ: 90°
• Cell volume: 924.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No