Information card for entry 2015707

Structure parameters

• Chemical name: rac-threo-3-hydroxy-1,2-diphenylpropionic acid
• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: c1(ccccc1)[C@@H]([C@@H](C(=O)O)c1ccccc1)O
• Title of publication: 2,3-Diaryl-3-hydroxypropionic acid intermediates in the synthesis of <i>threo</i> forms of 1,2-diaryl-1,3-propanediols
• Authors of publication: Stomberg, Rolf; Langer, Vratislav; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o684 - o686
• a: 5.8107 ± 0.0002 Å
• b: 13.6635 ± 0.0003 Å
• c: 15.4507 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.7 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes