Information card for entry 7122870

Structure parameters

• Formula: C12 H12 Cl2 O
• Calculated formula: C12 H12 Cl2 O
• Title of publication: Enantioselective iridium-catalyzed carbonyl isoprenylation via alcohol-mediated hydrogen transfer.
• Authors of publication: Xiang, Ming; Luo, Guoshun; Wang, Yuankai; Krische, Michael J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 981
• a: 10.442 ± 0.002 Å
• b: 4.8336 ± 0.0011 Å
• c: 12.394 ± 0.003 Å
• α: 90°
• β: 112.794 ± 0.005°
• γ: 90°
• Cell volume: 576.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No