Information card for entry 1562130

Structure parameters

• Formula: C13 H13 Br O2
• Calculated formula: C13 H13 Br O2
• SMILES: Br[C@H]1CCc2ccccc2[C@@]21OC(=O)CC2.Br[C@@H]1CCc2ccccc2[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: 8.5352 ± 0.0002 Å
• b: 8.6441 ± 0.0002 Å
• c: 8.8394 ± 0.0002 Å
• α: 77.597 ± 0.001°
• β: 69.818 ± 0.001°
• γ: 67.081 ± 0.001°
• Cell volume: 561.35 ± 0.02 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.0503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No