Information card for entry 4024574

Structure parameters

• Formula: C16 H14 O6
• Calculated formula: C16 H14 O6
• SMILES: C(=O)([C@H](O)[C@@H](O)C(=O)Oc1ccccc1)Oc1ccccc1
• Title of publication: Synthesis, Conformation and Chiroptical Properties of Diaryl Esters of Tartaric Acid
• Authors of publication: Robert Cysewski; Marcin Kwit; Beata Warżajtis; Urszula Rychlewska; Jacek Gawroński
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4573 - 4583
• a: 5.4881 ± 0.0003 Å
• b: 8.1373 ± 0.0004 Å
• c: 15.7785 ± 0.0007 Å
• α: 90°
• β: 91.134 ± 0.004°
• γ: 90°
• Cell volume: 704.5 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0693
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No