Information card for entry 7217859

Structure parameters

• Chemical name: N-isopropyl-L-phenylalanine
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: [O-]C(=O)[C@@H]([NH2+]C(C)C)Cc1ccccc1
• Title of publication: Hydrogen bond architecture in crystal structures of N-alkylated hydrophobic amino acids
• Authors of publication: Görbitz, C. H.; Leirvåg, A. B.; Jacobsen, Ø.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 41
• Pages of publication: 9631
• a: 10.75 ± 0.002 Å
• b: 9.407 ± 0.002 Å
• c: 11.079 ± 0.003 Å
• α: 90°
• β: 95.013 ± 0.003°
• γ: 90°
• Cell volume: 1116.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No