Information card for entry 1543868

Structure parameters

• Common name: L-norleucine
• Chemical name: S-2-aminohexanoic acid
• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])CCCC
• Title of publication: An exceptional series of phase transitions in hydrophobic amino acids with linear side chains
• Authors of publication: Görbitz, Carl Henrik; Karen, Pavel; Dušek, Michal; Petříček, Václav
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 5
• a: 9.5327 ± 0.0007 Å
• b: 5.2545 ± 0.0004 Å
• c: 14.959 ± 0.001 Å
• α: 90°
• β: 97.628 ± 0.002°
• γ: 90°
• Cell volume: 742.66 ± 0.09 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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 all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No