Information card for entry 4029604

Structure parameters

• Formula: C15 H11 I O2
• Calculated formula: C15 H11 I O2
• SMILES: I/C=C(c1ccccc1)/c1ccc2OCOc2c1
• Title of publication: Pd-Catalyzed Regio- and Stereoselective Addition of Boronic Acids to Silylacetylenes: A Stereodivergent Assembly of β,β-Disubstituted Alkenylsilanes and Alkenyl Halides.
• Authors of publication: Kong, Wei; Che, Chao; Wu, Jialin; Ma, Liai; Zhu, Gangguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 5799 - 5805
• a: 9.8867 ± 0.0005 Å
• b: 5.6677 ± 0.0003 Å
• c: 11.9084 ± 0.0006 Å
• α: 90°
• β: 98.44 ± 0.005°
• γ: 90°
• Cell volume: 660.06 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No