Information card for entry 2312743

Structure parameters

• Chemical name: (1-Carboxy-2-phenylethyl)(naphthalen-2-ylmethyl)azanium chloride acetic acid monosolvate
• Formula: C22 H24 Cl N O4
• Calculated formula: C22 H24 Cl N O4
• SMILES: [Cl-].O=C(O)[C@@H]([NH2+]Cc1cc2c(cc1)cccc2)Cc1ccccc1.OC(=O)C
• Title of publication: Conformational versatility among crystalline solids of L-phenylalanine derivatives.
• Authors of publication: Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 5.058 ± 0.005 Å
• b: 14.786 ± 0.005 Å
• c: 26.482 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1981 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0788
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.79986 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes