Information card for entry 4105687

Structure parameters

• Formula: C18 H15 Cl O4
• Calculated formula: C18 H15 Cl O4
• SMILES: O1[C@H]([C@H](c2ccccc12)CC(=O)c1ccc(Cl)cc1)C(=O)OC
• Title of publication: Organocatalytic Functionalization of Carboxylic Acids: Isothiourea-Catalyzed Asymmetric Intra- and Intermolecular Michael Addition-Lactonizations
• Authors of publication: Dorine Belmessieri; Louis C. Morrill; Carmen Simal; Alexandra M. Z. Slawin; Andrew D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 2714 - 2720
• a: 9.998 ± 0.008 Å
• b: 6.545 ± 0.006 Å
• c: 13.109 ± 0.01 Å
• α: 90°
• β: 109.81 ± 0.04°
• γ: 90°
• Cell volume: 807 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1205
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No