Information card for entry 7104159

Structure parameters

• Formula: C14 H15 Cl O2
• Calculated formula: C14 H15 Cl O2
• SMILES: c1(ccc(cc1)[C@H]1[C@@H]2CC(=O)[C@@H](CC2)[C@@H]1O)Cl
• Title of publication: Synergic asymmetric organocatalysis (SAOc) of Cinchona alkaloids and secondary amines in the synthesis of bicyclo[2.2.2]octan-2-ones.
• Authors of publication: Bella, Marco; Schietroma, Daniele M Scarpino; Cusella, Pier Paolo; Gasperi, Tecla; Visca, Valerio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 597 - 599
• a: 6.5376 ± 0.0003 Å
• b: 6.4529 ± 0.0003 Å
• c: 14.5419 ± 0.0005 Å
• α: 90°
• β: 97.292 ± 0.002°
• γ: 90°
• Cell volume: 608.51 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No