Information card for entry 1514306

Structure parameters

• Formula: C15 H15 Br O4
• Calculated formula: C15 H15 Br O4
• SMILES: Brc1ccc(cc1)[C@]12OC(=O)[C@H]1CC[C@H]2C(=O)OCC
• Title of publication: Catalytic Kinetic Resolution of a Dynamic Racemate: Highly Stereoselective β-Lactone Formation by N-Heterocyclic Carbene Catalysis.
• Authors of publication: Johnston, Ryne C.; Cohen, Daniel T.; Eichman, Chad C.; Scheidt, Karl A.; Cheong, Paul Ha-Yeon
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1974 - 1982
• a: 5.3717 ± 0.0003 Å
• b: 18.0674 ± 0.0008 Å
• c: 29.3071 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2844.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0868
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No