Information card for entry 1567088

Structure parameters

• Formula: C13 H14 Cl I O2
• Calculated formula: C13 H14 Cl I O2
• Title of publication: Enantioselective iodolactonization to prepare ε-lactone rings using hypervalent iodine
• Authors of publication: Payne, Jenna L.; Deng, Zihang; Flach, Andrew L.; Johnston, Jeffrey N.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7318 - 7324
• a: 8.9639 ± 0.0003 Å
• b: 11.1228 ± 0.0003 Å
• c: 13.259 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1321.97 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No