Information card for entry 4101607

Structure parameters

• Formula: C7 H7 I O2
• Calculated formula: C7 H7 I O2
• SMILES: IC1=CC(=O)[C@H](C)CC1=O
• Title of publication: Enantioselective synthesis of biphenols from 1,4-diketones by traceless central-to-axial chirality exchange.
• Authors of publication: Guo, Fenghai; Konkol, Leah C.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 1
• Pages of publication: 18 - 20
• a: 7.588 ± 0.0001 Å
• b: 5.816 ± 0.0001 Å
• c: 8.8911 ± 0.0002 Å
• α: 90°
• β: 101.966 ± 0.001°
• γ: 90°
• Cell volume: 383.854 ± 0.012 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: 0.0188
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No