Information card for entry 1504289

Structure parameters

• Formula: C18 H16 O3
• Calculated formula: C18 H16 O3
• SMILES: O1C(=O)C(=C([C@@H]1[C@@H](c1ccccc1)C)c1ccccc1)O.O1C(=O)C(=C([C@H]1[C@H](c1ccccc1)C)c1ccccc1)O
• Title of publication: Boron-catalyzed direct aldol reactions of pyruvic acids.
• Authors of publication: Lee, Doris; Newman, Stephen G.; Taylor, Mark S.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5486 - 5489
• a: 8.7638 ± 0.0003 Å
• b: 8.8421 ± 0.0004 Å
• c: 10.0304 ± 0.0006 Å
• α: 74.58 ± 0.002°
• β: 86.829 ± 0.003°
• γ: 67.601 ± 0.003°
• Cell volume: 691.83 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No