Information card for entry 1514344

Structure parameters

• Formula: C19 H19 Br O4
• Calculated formula: C19 H19 Br O4
• SMILES: Brc1ccc([C@H](C(=O)OC)[C@@H](CC(=O)OC)c2ccccc2)cc1
• Title of publication: α-Ketophosphonates as Ester Surrogates: Isothiourea-Catalyzed Asymmetric Diester and Lactone Synthesis.
• Authors of publication: Smith, Siobhan R.; Leckie, Stuart M.; Holmes, Reuben; Douglas, James; Fallan, Charlene; Shapland, Peter; Pryde, David; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2506 - 2509
• a: 6.05 ± 0.003 Å
• b: 33.448 ± 0.015 Å
• c: 8.747 ± 0.004 Å
• α: 90°
• β: 95.376 ± 0.014°
• γ: 90°
• Cell volume: 1762.3 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No