Information card for entry 7105760

Structure parameters

• Formula: C25 H19 Cl O3
• Calculated formula: C25 H19 Cl O3
• SMILES: Clc1ccc([C@H]2[C@]3([C@H](c4ccccc4)CC(=O)C2)c2c(cccc2)OC3=O)cc1
• 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: 9.349 ± 0.0009 Å
• b: 6.864 ± 0.0006 Å
• c: 15.7148 ± 0.0015 Å
• α: 90°
• β: 100.578 ± 0.004°
• γ: 90°
• Cell volume: 991.31 ± 0.16 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: 0.0958
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No