Information card for entry 2207802

Structure parameters

• Chemical name: (R)-1-Phenylethylammonium N-tetradecanoyl-L-phenylalaninate monohydrate
• Formula: C31 H50 N2 O4
• Calculated formula: C31 H50 N2 O4
• SMILES: [O-]C(=O)[C@@H](NC(=O)CCCCCCCCCCCCC)Cc1ccccc1.O.[NH3+][C@@H](c1ccccc1)C
• Title of publication: (<i>R</i>)-1-Phenylethylammonium <i>N</i>-tetradecanoyl-<small>L</small>-phenylalaninate monohydrate
• Authors of publication: Ogawa, Toshikazu; Ohta, Akio; Hata, Yoshitoki; Miyagishi, Shigeyoshi; Kunimoto, Ko-Ki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o153 - o155
• a: 10.92 ± 0.004 Å
• b: 4.9902 ± 0.0017 Å
• c: 27.926 ± 0.01 Å
• α: 90°
• β: 94.085 ± 0.008°
• γ: 90°
• Cell volume: 1517.9 ± 0.9 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes