Information card for entry 1562127

Structure parameters

• Formula: C13 H13 Cl O2
• Calculated formula: C13 H13 Cl O2
• SMILES: Cl[C@H]1CCc2ccccc2[C@@]21OC(=O)CC2.Cl[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: 8.5302 ± 0.0003 Å
• b: 8.5648 ± 0.0003 Å
• c: 8.8272 ± 0.0003 Å
• α: 76.753 ± 0.001°
• β: 69.175 ± 0.001°
• γ: 65.803 ± 0.001°
• Cell volume: 547.18 ± 0.03 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No