Information card for entry 7200622

Structure parameters

• Common name: O-methyl-2-aminoisobutyric acid hydrochloride
• Chemical name: O-methyl-2-aminoisobutyric acid hydrochloride
• Formula: C5 H12 Cl N O2
• Calculated formula: C5 H12 Cl N O2
• Title of publication: Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation
• Authors of publication: Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 2601 - 2609
• a: 8.553 ± 0.002 Å
• b: 8.713 ± 0.003 Å
• c: 22.141 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650 ± 0.7 ų
• Cell temperature: 30 K
• Ambient diffraction temperature: 10 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.5166 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No