Information card for entry 7217858

Structure parameters

• Chemical name: N-isopropyl-L-leucine
• Formula: C9 H19 N O2
• Calculated formula: C9 H19 N O2
• SMILES: O=C([O-])[C@@H]([NH2+]C(C)C)CC(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: 9.2948 ± 0.0018 Å
• b: 10.79 ± 0.002 Å
• c: 19.871 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.9 ± 0.7 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No