Information card for entry 2203227

Structure parameters

• Formula: C16 H14 O5
• Calculated formula: C16 H14 O5
• SMILES: C(=O)([C@H](c1ccccc1)OC(=O)[C@H](c1ccccc1)O)O
• Title of publication: (2<i>S</i>)-[(2<i>S</i>)-2-Hydroxy-2-phenylethanoyloxy]phenylacetic acid
• Authors of publication: Mughal, Robila K.; Pritchard, Robin G.; Davey, Roger J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o232 - o233
• a: 10.5196 ± 0.0004 Å
• b: 6.4129 ± 0.0003 Å
• c: 11.7201 ± 0.0007 Å
• α: 90°
• β: 114.107 ± 0.002°
• γ: 90°
• Cell volume: 721.69 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes