Information card for entry 7103470

Structure parameters

• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: O[C@@]([C@@H]1OC(=O)C=C1)(C(=O)OC)c1ccccc1.O[C@]([C@H]1OC(=O)C=C1)(C(=O)OC)c1ccccc1
• Title of publication: Surface-enhanced stereoselectivity in Mukaiyama aldol reactions catalyzed by clay-supported bis(oxazoline)-copper complexes.
• Authors of publication: Fabra, María J; Fraile, José M; Herrerías, Clara I; Lahoz, Fernando J; Mayoral, José A; Pérez, Ignacio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5402 - 5404
• a: 11.5169 ± 0.0015 Å
• b: 7.9585 ± 0.0011 Å
• c: 13.1517 ± 0.0017 Å
• α: 90°
• β: 94.033 ± 0.002°
• γ: 90°
• Cell volume: 1202.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No