Information card for entry 7229106

Structure parameters

• Formula: C9 H20 N2 O4
• Calculated formula: C9 H20 N2 O4
• SMILES: O=C([O-])[C@@H]([NH3+])CCC.O=C([O-])[C@H]([NH3+])CC
• Title of publication: Polymorphism of the quasiracemate d-2-aminobutyric acid:l-norvaline
• Authors of publication: Smets, M. M. H.; Kalkman, E.; Tinnemans, P.; Krieger, A. M.; Meekes, H.; Cuppen, H. M.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.915 ± 0.003 Å
• b: 4.8296 ± 0.0013 Å
• c: 11.944 ± 0.003 Å
• α: 90°
• β: 92.907 ± 0.009°
• γ: 90°
• Cell volume: 571.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No