Information card for entry 2020529

Structure parameters

• Common name: <i>L</i>-2-Aminobutyric acid:<i>D</i>-methionine <i>L</i>-Abu:<i>D</i>-Met
• Chemical name: (<i>S</i>)-2-aminobutanoic acid‒(<i>R</i>)-2-amino-4-(methylsulfanyl)butanoic acid (1/1)
• Formula: C9 H20 N2 O4 S
• Calculated formula: C8.992 H19.984 N2 O4 S0.998
• Title of publication: A phase transition from monoclinic <i>C</i>2 with <i>Z</i>' = 1 to triclinic <i>P</i>1 with <i>Z</i>' = 4 for the quasiracemate <small>L</small>-2-aminobutyric acid‒<small>D</small>-methionine (1/1)
• Authors of publication: Görbitz, Carl Henrik; Wragg, David S.; Bakke, Ingrid Marie Bergh; Fleischer, Christian; Grønnevik, Gaute; Mykland, Maria; Park, Yoomin; Trovik, Kristian Wiedicke; Serigstad, Halvard; Sundsli, Bård Edgar Vestheim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 536 - 543
• a: 29.1721 ± 0.0018 Å
• b: 4.7784 ± 0.0003 Å
• c: 9.8551 ± 0.0006 Å
• α: 90°
• β: 103.145 ± 0.002°
• γ: 90°
• Cell volume: 1337.77 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes