Information card for entry 7152092

Structure parameters

• Formula: C7.5 H8.5 O2
• Calculated formula: C15 H22 O4
• SMILES: O=C(OC(C)(C)C)[C@@H]([C@@H](O)C)[C@@H](O)c1ccccc1.O=C(OC(C)(C)C)[C@H]([C@H](O)C)[C@H](O)c1ccccc1
• Title of publication: Multi-component, regio-selective aldol addition of β-ketoesters to aldehydes: scope and applications.
• Authors of publication: More, Vijaykumar; Di Mola, Antonia; Croce, Gianluca; Tedesco, Consiglia; Petronzi, Carmen; Peduto, Antonella; De Caprariis, Paolo; Filosa, Rosanna; Massa, Antonio
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8483 - 8488
• a: 6.155 ± 0.005 Å
• b: 9.28 ± 0.005 Å
• c: 14.021 ± 0.005 Å
• α: 80.62 ± 0.005°
• β: 86.561 ± 0.005°
• γ: 70.941 ± 0.005°
• Cell volume: 746.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.3505
• Residual factor for significantly intense reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.3031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No