Information card for entry 4516480

Structure parameters

• Chemical name: cyclo(L-Tyrosine-D-Alanine) hydrate
• Formula: C12 H13 N2 O4
• Calculated formula: C12 H13 N2 O4
• SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H](NC1=O)C.O
• Title of publication: Cyclic Dipeptides as Building Units of Nano- and Microdevices: Synthesis, Properties, and Structural Studies
• Authors of publication: Jeziorna, Agata; Stopczyk, Karolina; Skorupska, Ewa; Luberda-Durnas, Katarzyna; Oszajca, Marcin; Lasocha, Wiesław; Górecki, Marcin; Frelek, Jadwiga; Potrzebowski, Marek J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 5138
• a: 11.6891 ± 0.0013 Å
• b: 6.1604 ± 0.0007 Å
• c: 8.8738 ± 0.0012 Å
• α: 90°
• β: 106.424 ± 0.006°
• γ: 90°
• Cell volume: 612.92 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1098
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections: 0.1365
• Weighted residual factors for significantly intense reflections: 0.1365
• Goodness-of-fit parameter for all reflections: 10.38
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No