Information card for entry 7103471

Structure parameters

• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: [C@@]([C@H]1C=CC(=O)O1)(C(=O)OC)(c1ccccc1)O
• 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: 7.5836 ± 0.0015 Å
• b: 5.7612 ± 0.0012 Å
• c: 13.331 ± 0.003 Å
• α: 90°
• β: 102.73 ± 0.03°
• γ: 90°
• Cell volume: 568.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0355
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No