Information card for entry 7217860

Structure parameters

• Common name: N-benzyl-L-valine
• Chemical name: N-benzyl-S-2-amino-4-methylpropanoic acid
• Formula: C12 H17 N O2
• Calculated formula: C12 H17 N O2
• SMILES: [O-]C(=O)[C@@H]([NH2+]Cc1ccccc1)C(C)C
• 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: 5.766 ± 0.003 Å
• b: 12.082 ± 0.005 Å
• c: 16.559 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1153.6 ± 0.9 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: 0.1087
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No