Information card for entry 2240074

Structure parameters

• Common name: <i>DL</i>-methionine
• Chemical name: 2-Amino-4-(methylsulfanyl)butanoic acid
• Formula: C5 H11 N O2 S
• Calculated formula: C5 H11 N O2 S
• SMILES: S(CCC([NH3+])C(=O)[O-])C
• Title of publication: Redetermined structure of β-<small>DL</small>-methionine at 105K: an example of the importance of freely refining the positions of the amino-group H atoms
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 341 - 343
• a: 9.877 ± 0.002 Å
• b: 4.6915 ± 0.001 Å
• c: 32.603 ± 0.006 Å
• α: 90°
• β: 106.25 ± 0.01°
• γ: 90°
• Cell volume: 1450.4 ± 0.5 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.259
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes