Information card for entry 1562129

Structure parameters

• Formula: C12 H11 Br O2
• Calculated formula: C12 H11 Br O2
• SMILES: Br[C@H]1Cc2ccccc2[C@]21OC(=O)CC2.Br[C@@H]1Cc2ccccc2[C@@]21OC(=O)CC2
• Title of publication: A Dynamic Picture of the Halolactonization Reaction through a Combination of ab-initio Metadynamics and Experimental Investigations .
• Authors of publication: Van Lommel, Ruben; Bock, Jonathan; Daniliuc, Constantin; Hennecke, Ulrich; De Proft, Frank
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.8376 ± 0.0001 Å
• b: 9.7639 ± 0.0002 Å
• c: 18.2223 ± 0.0004 Å
• α: 90°
• β: 94.149 ± 0.001°
• γ: 90°
• Cell volume: 1035.91 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No