Information card for entry 4123763

Structure parameters

• Formula: C11 H11 I O3
• Calculated formula: C11 H11 I O3
• SMILES: IC[C@]1(OC(=O)OCC1)c1ccccc1
• Title of publication: Enantioselective Small Molecule Synthesis by Carbon Dioxide Fixation using a Dual Brønsted Acid/Base Organocatalyst.
• Authors of publication: Vara, Brandon A.; Struble, Thomas J.; Wang, Weiwei; Dobish, Mark C.; Johnston, Jeffrey N.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7302 - 7305
• a: 7.4336 ± 0.0003 Å
• b: 8.2693 ± 0.0003 Å
• c: 18.5884 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.64 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0152
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No