Information card for entry 4105688

Structure parameters

• Formula: C19 H15 Br O4
• Calculated formula: C19 H15 Br O4
• SMILES: O1C(=O)[C@H]([C@@H](C=C1C(=O)OC)c1ccccc1)c1ccc(Br)cc1
• 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: 6.3142 ± 0.0011 Å
• b: 19.786 ± 0.003 Å
• c: 26.184 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3271.2 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No