Information card for entry 7105759

Structure parameters

• Formula: C26 H18 Cl2 O3
• Calculated formula: C26 H18 Cl2 O3
• SMILES: [C@]12([C@@H](CC=C([C@H]1c1ccc(cc1)Cl)C=O)c1ccc(cc1)Cl)c1ccccc1OC2=O
• Title of publication: Multiple approaches to enantiopure spirocyclic benzofuranones using organocatalytic cascade reactions
• Authors of publication: Carlo Cassani; Xu Tian; Eduardo Escudero-Adan; Paolo Melchiorre
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 233
• a: 9.3195 ± 0.001 Å
• b: 9.3688 ± 0.001 Å
• c: 26.301 ± 0.003 Å
• α: 82.514 ± 0.004°
• β: 88.091 ± 0.004°
• γ: 69.752 ± 0.005°
• Cell volume: 2136 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No