Information card for entry 2020794

Structure parameters

• Common name: Di-<i>L</i>-phenylalanine tetrahydrofuran monosolvate
• Chemical name: 2-(2-Azaniumyl-3-phenylpropanamido)-3-phenylpropanoate tetrahydrofuran monosolvate
• Formula: C22 H28 N2 O4
• Calculated formula: C22 H28 N2 O4
• SMILES: [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].O1CCCC1
• Title of publication: Diphenylalanine in tetrahydrofuran: a highly potent candidate for the development of novel nanomaterials
• Authors of publication: Georgilis, Evangelos; Gessmann, Renate; Mitraki, Anna; Petratos, Kyriacos
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 6
• Pages of publication: 447 - 450
• a: 5.0591 ± 0.0003 Å
• b: 16.7533 ± 0.0009 Å
• c: 23.5587 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1996.76 ± 0.19 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: 0.0435
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes