Information card for entry 2229364

Structure parameters

• Common name: L-Alanine methyl ester hydrochloride monohydrate
• Chemical name: (2R)-1-methoxy-1-oxopropan-2-aminium chloride monohydrate
• Formula: C4 H12 Cl N O3
• Calculated formula: C4 H12 Cl N O3
• SMILES: O(C(=O)[C@@H]([NH3+])C)C.[Cl-].O
• Title of publication: <small>L</small>-Alanine methyl ester hydrochloride monohydrate
• Authors of publication: Lutz, Martin; Schouten, Arie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o586
• a: 4.9461 ± 0.0004 Å
• b: 6.0134 ± 0.0004 Å
• c: 6.6853 ± 0.0005 Å
• α: 101.833 ± 0.004°
• β: 93.533 ± 0.003°
• γ: 92.112 ± 0.004°
• Cell volume: 194 ± 0.03 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0156
• Residual factor for significantly intense reflections: 0.0153
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes