Information card for entry 4512765

Structure parameters

• Formula: C11 H13 N O4
• Calculated formula: C11 H13 N O4
• SMILES: C(C[C@H](CNC(=O)c1ccccc1)O)(=O)O
• Title of publication: 4-Benzoylamino-3-hydroxybutyric Acid, Historically First “Anomalous Racemate”: Reinvestigation
• Authors of publication: Bredikhin, Alexander A.; Bredikhina, Zemfira A.; Zakharychev, Dmitry V.; Samigullina, Aida I.; Gubaidullin, Aidar T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1362
• a: 24.355 ± 0.006 Å
• b: 11.626 ± 0.003 Å
• c: 7.783 ± 0.002 Å
• α: 90°
• β: 98.371 ± 0.003°
• γ: 90°
• Cell volume: 2180.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No