Information card for entry 2017999

Structure parameters

• Chemical name: benzylammonium (<i>R</i>)-2-phenylpropyl-1-carboxylate
• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: C(=O)([C@H](C)c1ccccc1)[O-].c1(ccccc1)C[NH3+]
• Title of publication: Six two- and three-component ammonium carboxylate salt structures with a ladder-type hydrogen-bonding motif, three incorporating neutral carboxylic acid molecules
• Authors of publication: Lemmerer, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o92 - o99
• a: 30.97 ± 0.002 Å
• b: 5.8832 ± 0.0004 Å
• c: 7.8239 ± 0.0005 Å
• α: 90°
• β: 99.825 ± 0.002°
• γ: 90°
• Cell volume: 1404.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes