Information card for entry 1562125

Structure parameters

• Formula: C12 H11 Cl O2
• Calculated formula: C12 H11 Cl O2
• SMILES: Cl[C@H]1Cc2ccccc2[C@]21OC(=O)CC2.Cl[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: 5.7583 ± 0.0001 Å
• b: 9.7431 ± 0.0002 Å
• c: 18.3135 ± 0.0005 Å
• α: 90°
• β: 94.058 ± 0.001°
• γ: 90°
• Cell volume: 1024.88 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No